| Index | Reaction | Family | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01 G298 (kcal/mol) = 14.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O2(4), OH(2); H(8), O(9); O2(4)+H(8)=O(9)+OH(2) 9.841000e+13 0.000 15.310 | |||||||||||||||||||
| 2. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65 G298 (kcal/mol) = 0.91 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 6.687000e+14 0.000 19.180 DUPLICATE | |||||||||||||||||||
| 3. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69 G298 (kcal/mol) = -13.76 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); H2(10), H(8); OH(2)+H2(10)=H(8)+H2O(5) 2.256000e+08 1.510 3.437 | |||||||||||||||||||
| 4. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34 G298 (kcal/mol) = -14.66 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); OH(2), O(9); OH(2)+OH(2)=O(9)+H2O(5) 3.161000e+04 2.420 -1.928 | |||||||||||||||||||
| 5. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60 G298 (kcal/mol) = 97.17 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); H2(10), H(8); H2(10)+M=H(8)+H(8)+M 4.580e+19 -1.400 104.390 Ar(11)/0.00/ He(12)/0.00/ N2/1.01/ H2(10)/2.55/ H2O(5)/12.02/ CO(15)/1.95/ CO2(16)/3.83/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ | |||||||||||||||||||
| 6. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60 G298 (kcal/mol) = 97.17 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); Ar(11), Ar(11); Ar(11), H(8); Ar(11)+H2(10)=Ar(11)+H(8)+H(8) 5.176000e+18 -1.100 104.390 | |||||||||||||||||||
| 7. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60 G298 (kcal/mol) = 97.17 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); He(12), He(12); He(12), H(8); He(12)+H2(10)=He(12)+H(8)+H(8) 5.840000e+18 -1.100 104.390 | |||||||||||||||||||
| 8. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96 G298 (kcal/mol) = -110.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); O(9), O2(4); O(9)+O(9)+M=O2(4)+M 6.160e+15 -0.500 0.000 Ar(11)/0.00/ H2(10)/2.50/ CO(15)/1.90/ H2O(5)/12.00/ He(12)/0.00/ CO2(16)/3.80/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ | |||||||||||||||||||
| 9. | + + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96 G298 (kcal/mol) = -110.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); Ar(11), Ar(11); O(9), Ar(11); Ar(11)+O(9)+O(9)=Ar(11)+O2(4) 1.890000e+13 0.000 -1.788 | |||||||||||||||||||
| 10. | + + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96 G298 (kcal/mol) = -110.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); He(12), He(12); O(9), He(12); He(12)+O(9)+O(9)=He(12)+O2(4) 1.890000e+13 0.000 -1.788 | |||||||||||||||||||
| 11. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95 G298 (kcal/mol) = -96.27 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), OH(2); H(8), OH(2); O(9)+H(8)+M=OH(2)+M 4.710e+18 -1.000 0.000 Ar(11)/0.75/ He(12)/0.75/ N2/1.32/ H2(10)/2.50/ H2O(5)/15.80/ CO(15)/2.52/ CO2(16)/5.01/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ | |||||||||||||||||||
| 12. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29 G298 (kcal/mol) = 110.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H(8); H2O(5), OH(2); H2O(5)+M=H(8)+OH(2)+M 6.060e+27 -3.322 120.800 Ar(11)/1.23/ He(12)/1.33/ N2/2.46/ H2(10)/3.77/ O2(4)/1.50/ H2O(5)/0.00/ CO(15)/2.40/ CO2(16)/4.67/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ | |||||||||||||||||||
| 13. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29 G298 (kcal/mol) = 110.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H2O(5); H2O(5), H(8); H2O(5), OH(2); H2O(5)+H2O(5)=H(8)+OH(2)+H2O(5) 7.528000e+25 -2.440 120.200 | |||||||||||||||||||
| 15. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92 G298 (kcal/mol) = -54.47 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); H(8), H2(10); H(8)+HO2(13)=O2(4)+H2(10) 2.945000e+06 2.087 -1.455 | |||||||||||||||||||
| 16. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74 G298 (kcal/mol) = -39.03 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), OH(2); H(8), OH(2); H(8)+HO2(13)=OH(2)+OH(2) 5.888000e+13 0.000 0.300 | |||||||||||||||||||
| 17. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40 G298 (kcal/mol) = -53.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), H2O(5); H(8), O(9); H(8)+HO2(13)=O(9)+H2O(5) 1.632000e+12 0.000 0.000 | |||||||||||||||||||
| 18. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26 G298 (kcal/mol) = -53.56 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); O(9), OH(2); O(9)+HO2(13)=O2(4)+OH(2) 1.609000e+13 0.000 -0.445 | |||||||||||||||||||
| 19. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60 G298 (kcal/mol) = -68.23 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 4.534000e+14 0.000 10.930 DUPLICATE | |||||||||||||||||||
| 20. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = -37.03 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) HO2(13)+HO2(13)=O2(4)+H2O2(14) 1.958000e+11 0.000 -1.409 DUPLICATE ! Library reaction: FFCM1(-) HO2(13)+HO2(13)=O2(4)+H2O2(14) 1.111000e+14 0.000 11.040 DUPLICATE | |||||||||||||||||||
| 22. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = 5.57 G298 (kcal/mol) = -70.22 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), H2O(5); H(8), OH(2); H(8)+H2O2(14)=OH(2)+H2O(5) 2.045000e+13 0.000 3.970 | |||||||||||||||||||
| 23. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.69
S298 (cal/mol*K) = 2.52 G298 (kcal/mol) = -17.44 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), HO2(13); H(8), H2(10); H(8)+H2O2(14)=HO2(13)+H2(10) 5.856000e+13 0.000 7.950 | |||||||||||||||||||
| 24. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.17 G298 (kcal/mol) = -16.53 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), HO2(13); O(9), OH(2); O(9)+H2O2(14)=OH(2)+HO2(13) 8.513000e+06 2.000 3.970 | |||||||||||||||||||
| 25. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = -0.17 G298 (kcal/mol) = -31.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) OH(2)+H2O2(14)=HO2(13)+H2O(5) 1.565000e+12 0.000 0.318 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+H2O2(14)=HO2(13)+H2O(5) 7.340000e+13 0.000 7.270 DUPLICATE | |||||||||||||||||||
| 26. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -127.31
S298 (cal/mol*K) = -34.60 G298 (kcal/mol) = -117.00 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), CO2(16); CO(15), CO2(16); O(9)+CO(15)(+M)=CO2(16)(+M) 1.880e+11 0.000 2.430 He(12)/2.50/ Ar(11)/0.87/ CH4(3)/2.00/ H2O(5)/12.00/ CO2(16)/3.80/ CO(15)/1.90/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 1.400e+21 -2.100 5.500 / | |||||||||||||||||||
| 27. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -6.64 G298 (kcal/mol) = -6.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO2(16); O2(4), O(9); O2(4)+CO(15)=O(9)+CO2(16) 1.533000e+12 0.000 47.700 | |||||||||||||||||||
| 28. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.65 G298 (kcal/mol) = -20.73 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) OH(2)+CO(15)=H(8)+CO2(16) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+CO(15)=H(8)+CO2(16) 5.017000e+12 -0.664 0.332 DUPLICATE | |||||||||||||||||||
| 29. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.82
S298 (cal/mol*K) = -6.90 G298 (kcal/mol) = -59.76 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO2(16); HO2(13), OH(2); HO2(13)+CO(15)=OH(2)+CO2(16) 1.570000e+05 2.180 17.944 | |||||||||||||||||||
| 30. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02 G298 (kcal/mol) = 9.42 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), H(8); HCO(17), CO(15); HCO(17)+M=H(8)+CO(15)+M 4.800e+17 -1.200 17.734 CO2(16)/2.00/ CH4(3)/2.60/ CH2O(20)/3.29/ CH3OH(26)/3.00/ C2H6(31)/3.00/ Ar(11)/1.40/ He(12)/1.31/ N2/1.31/ H2(10)/1.31/ O2(4)/1.32/ H2O(5)/15.31/ CO(15)/2.40/ | |||||||||||||||||||
| 31. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59 G298 (kcal/mol) = -87.75 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); H(8), H2(10); H(8)+HCO(17)=H2(10)+CO(15) 8.482000e+13 0.000 0.000 | |||||||||||||||||||
| 32. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93 G298 (kcal/mol) = -86.84 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O(9), OH(2); O(9)+HCO(17)=OH(2)+CO(15) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 33. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -111.62
S298 (cal/mol*K) = -13.58 G298 (kcal/mol) = -107.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO2(16); O(9), H(8); O(9)+HCO(17)=H(8)+CO2(16) 3.001000e+13 0.000 0.000 | |||||||||||||||||||
| 34. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27 G298 (kcal/mol) = -101.51 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); OH(2), H2O(5); OH(2)+HCO(17)=H2O(5)+CO(15) 1.199000e+14 0.000 0.000 | |||||||||||||||||||
| 35. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67 G298 (kcal/mol) = -33.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O2(4), HO2(13); O2(4)+HCO(17)=HO2(13)+CO(15) 7.562000e+10 0.521 -0.521 | |||||||||||||||||||
| 36. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92 G298 (kcal/mol) = -152.94 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); OH(2), H(8); OH(2)+C(6)=H(8)+CO(15) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 37. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09 G298 (kcal/mol) = -138.40 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); O2(4), O(9); O2(4)+C(6)=O(9)+CO(15) 6.620000e+13 0.000 0.636 | |||||||||||||||||||
| 38. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35 G298 (kcal/mol) = -21.87 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), C(6); H(8), H2(10); H(8)+CH(7)=H2(10)+C(6) 1.089000e+14 0.000 0.000 | |||||||||||||||||||
| 39. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61 G298 (kcal/mol) = -173.90 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O(9), H(8); O(9)+CH(7)=H(8)+CO(15) 5.700000e+13 0.000 0.000 | |||||||||||||||||||
| 40. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68 G298 (kcal/mol) = -87.06 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); OH(2), H(8); OH(2)+CH(7)=H(8)+HCO(17) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 41. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 3.26
S298 (cal/mol*K) = -0.92 G298 (kcal/mol) = 3.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2(T)(18); H2(10), H(8); H2(10)+CH(7)=H(8)+CH2(T)(18) 1.612000e+14 0.000 3.320 | |||||||||||||||||||
| 42. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61 G298 (kcal/mol) = -98.81 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), CH3(19); CH(7), CH3(19); H2(10)+CH(7)(+M)=CH3(19)(+M) 5.130e+13 0.150 0.000 He(12)/0.70/ Ar(11)/0.71/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 / | |||||||||||||||||||
| 43. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13 G298 (kcal/mol) = -55.87 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2O(20); H2O(5), H(8); H2O(5)+CH(7)=H(8)+CH2O(20) 3.430000e+12 0.000 -0.884 | |||||||||||||||||||
| 44. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68 G298 (kcal/mol) = -72.52 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); O2(4), O(9); O2(4)+CH(7)=O(9)+HCO(17) 1.840000e+08 1.430 1.200 | |||||||||||||||||||
| 45. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -184.35
S298 (cal/mol*K) = -14.26 G298 (kcal/mol) = -180.10 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO2(16); O2(4), H(8); O2(4)+CH(7)=H(8)+CO2(16) 2.781000e+08 1.430 1.200 | |||||||||||||||||||
| 46. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61 G298 (kcal/mol) = -159.36 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), OH(2); O2(4)+CH(7)=OH(2)+CO(15) 1.840000e+08 1.430 1.200 | |||||||||||||||||||
| 47. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34 G298 (kcal/mol) = -63.10 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), H(8); O2(4), O(9); O2(4)+CH(7)=O(9)+H(8)+CO(15) 2.789000e+08 1.430 1.200 | |||||||||||||||||||
| 48. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.48
S298 (cal/mol*K) = -32.06 G298 (kcal/mol) = -63.92 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO(15), HCCO(21); CH(7), HCCO(21); CO(15)+CH(7)(+M)=HCCO(21)(+M) 1.020e+15 -0.400 0.000 He(12)/0.70/ Ar(11)/0.70/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 3.260e+24 -2.500 0.000 / TROE/ 4.000e-01 30 9e+04 9e+04 / | |||||||||||||||||||
| 49. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.55
S298 (cal/mol*K) = 5.96 G298 (kcal/mol) = -66.33 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), HCO(17); CH(7), CO(15); CO2(16)+CH(7)=CO(15)+HCO(17) 6.380000e+07 1.510 -0.715 | |||||||||||||||||||
| 51. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.23
S298 (cal/mol*K) = 16.91 G298 (kcal/mol) = -80.27 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O(9), H(8); O(9), H(8); O(9)+CH2(T)(18)=H(8)+H(8)+CO(15) 8.000000e+13 0.000 0.000 | |||||||||||||||||||
| 52. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.41
S298 (cal/mol*K) = -10.89 G298 (kcal/mol) = -73.16 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); OH(2), H(8); OH(2)+CH2(T)(18)=H(8)+CH2O(20) 2.899000e+13 0.120 -0.162 | |||||||||||||||||||
| 53. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.77 G298 (kcal/mol) = -17.29 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH(7); OH(2), H2O(5); OH(2)+CH2(T)(18)=H2O(5)+CH(7) 8.630000e+05 2.020 6.776 | |||||||||||||||||||
| 54. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -113.73
S298 (cal/mol*K) = -5.15 G298 (kcal/mol) = -112.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); HO2(13), OH(2); HO2(13)+CH2(T)(18)=OH(2)+CH2O(20) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 55. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -4.09 G298 (kcal/mol) = -5.18 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH3(19); H2(10), H(8); H2(10)+CH2(T)(18)=H(8)+CH3(19) 1.265000e+06 2.000 7.230 | |||||||||||||||||||
| 56. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = 22.92 G298 (kcal/mol) = -65.73 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O2(4), H(8); O2(4), OH(2); O2(4)+CH2(T)(18)=H(8)+OH(2)+CO(15) 2.643000e+12 0.000 1.000 | |||||||||||||||||||
| 57. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = 10.27 G298 (kcal/mol) = -86.46 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO2(16); O2(4), H(8); O2(4), H(8); O2(4)+CH2(T)(18)=H(8)+H(8)+CO2(16) 1.844000e+12 0.000 1.000 | |||||||||||||||||||
| 58. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -4.89 G298 (kcal/mol) = -58.63 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); O2(4), O(9); O2(4)+CH2(T)(18)=O(9)+CH2O(20) 1.600000e+12 0.000 1.000 | |||||||||||||||||||
| 59. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -187.61
S298 (cal/mol*K) = -13.33 G298 (kcal/mol) = -183.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO2(16); O2(4), H2(10); O2(4)+CH2(T)(18)=H2(10)+CO2(16) 1.836000e+12 0.000 1.000 | |||||||||||||||||||
| 60. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -177.66
S298 (cal/mol*K) = -3.38 G298 (kcal/mol) = -176.66 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O2(4), H2O(5); O2(4)+CH2(T)(18)=H2O(5)+CO(15) 5.200000e+11 0.000 1.000 | |||||||||||||||||||
| 61. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.03
S298 (cal/mol*K) = -3.82 G298 (kcal/mol) = -75.89 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H(22); C(6), H(8); C(6)+CH2(T)(18)=H(8)+C2H(22) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 62. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -129.32
S298 (cal/mol*K) = -14.95 G298 (kcal/mol) = -124.86 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H2(23); CH(7), H(8); CH(7)+CH2(T)(18)=H(8)+C2H2(23) 4.000000e+13 0.000 0.000 | |||||||||||||||||||
| 63. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.37
S298 (cal/mol*K) = 9.58 G298 (kcal/mol) = -31.23 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H2(23); CH2(T)(18), H(8); CH2(T)(18), H(8); CH2(T)(18)+CH2(T)(18)=H(8)+H(8)+C2H2(23) 2.000000e+14 0.000 10.989 | |||||||||||||||||||
| 64. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.58
S298 (cal/mol*K) = -9.22 G298 (kcal/mol) = -85.84 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), H2CC(24); CH2(T)(18), H2(10); CH2(T)(18)+CH2(T)(18)=H2(10)+H2CC(24) 1.600000e+15 0.000 11.944 | |||||||||||||||||||
| 65. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); N2, N2; N2+CH2(S)(25)=N2+CH2(T)(18) 1.200000e+13 0.000 0.471 | |||||||||||||||||||
| 66. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); Ar(11), Ar(11); Ar(11)+CH2(S)(25)=Ar(11)+CH2(T)(18) 9.000000e+12 0.000 0.600 | |||||||||||||||||||
| 67. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); He(12), He(12); He(12)+CH2(S)(25)=He(12)+CH2(T)(18) 6.620000e+12 0.000 0.755 | |||||||||||||||||||
| 68. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 2.36 G298 (kcal/mol) = -12.95 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH(7); H(8), H2(10); H(8)+CH2(S)(25)=H2(10)+CH(7) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 69. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.21
S298 (cal/mol*K) = 18.35 G298 (kcal/mol) = -89.68 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CO(15); O(9), H(8); O(9), H(8); O(9)+CH2(S)(25)=H(8)+H(8)+CO(15) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 70. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -9.45 G298 (kcal/mol) = -82.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2O(20); OH(2), H(8); OH(2)+CH2(S)(25)=H(8)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 71. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -2.65 G298 (kcal/mol) = -14.59 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH3(19); H2(10), H(8); H2(10)+CH2(S)(25)=H(8)+CH3(19) 8.291000e+13 0.000 0.000 | |||||||||||||||||||
| 72. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); O2(4), O2(4); O2(4)+CH2(S)(25)=O2(4)+CH2(T)(18) 3.130000e+13 0.000 0.000 | |||||||||||||||||||
| 74. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); H2O(5), H2O(5); H2O(5)+CH2(S)(25)=H2O(5)+CH2(T)(18) 1.510000e+13 0.000 -0.431 | |||||||||||||||||||
| 75. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.84
S298 (cal/mol*K) = -6.77 G298 (kcal/mol) = -68.82 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2O(20); H2O(5), H2(10); H2O(5)+CH2(S)(25)=H2(10)+CH2O(20) 6.670000e+21 -3.134 3.300 | |||||||||||||||||||
| 76. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = -1.30 G298 (kcal/mol) = -55.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH3O(27); H2O2(14), OH(2); H2O2(14)+CH2(S)(25)=OH(2)+CH3O(27) 1.290000e+14 -0.138 0.000 | |||||||||||||||||||
| 77. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO(15); CH2(S)(25), CH2(T)(18); CO(15)+CH2(S)(25)=CO(15)+CH2(T)(18) 9.000000e+12 0.000 0.000 | |||||||||||||||||||
| 78. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44 G298 (kcal/mol) = -9.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), CO2(16); CH2(S)(25), CH2(T)(18); CO2(16)+CH2(S)(25)=CO2(16)+CH2(T)(18) 1.330000e+13 0.000 0.000 | |||||||||||||||||||
| 79. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = 3.19 G298 (kcal/mol) = -61.84 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), CH2O(20); CH2(S)(25), CO(15); CO2(16)+CH2(S)(25)=CO(15)+CH2O(20) 6.620000e+12 0.000 0.000 | |||||||||||||||||||
| 82. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13 G298 (kcal/mol) = -17.43 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); H(8), H2(10); H(8)+CH2O(20)=H2(10)+HCO(17) 7.149000e+07 1.900 2.742 | |||||||||||||||||||
| 83. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79 G298 (kcal/mol) = -16.53 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O(9), OH(2); O(9)+CH2O(20)=OH(2)+HCO(17) 4.244000e+11 0.570 2.762 | |||||||||||||||||||
| 84. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44 G298 (kcal/mol) = -31.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); OH(2), H2O(5); OH(2)+CH2O(20)=H2O(5)+HCO(17) 8.338000e+07 1.630 -1.055 | |||||||||||||||||||
| 85. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05 G298 (kcal/mol) = 37.04 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O2(4), HO2(13); O2(4)+CH2O(20)=HO2(13)+HCO(17) 3.297000e+05 2.500 36.460 | |||||||||||||||||||
| 86. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 2.62 G298 (kcal/mol) = 0.01 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); HO2(13), H2O2(14); HO2(13)+CH2O(20)=H2O2(14)+HCO(17) 7.111000e+04 2.500 10.210 | |||||||||||||||||||
| 87. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52 G298 (kcal/mol) = -73.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), CH2CO(28); CH(7), H(8); CH(7)+CH2O(20)=H(8)+CH2CO(28) 9.640000e+13 0.000 -0.517 | |||||||||||||||||||
| 88. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 1.05 G298 (kcal/mol) = -22.61 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH2(T)(18), CH3(19); CH2(T)(18)+CH2O(20)=HCO(17)+CH3(19) 7.400000e-02 4.210 1.120 | |||||||||||||||||||
| 89. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.28
S298 (cal/mol*K) = 2.49 G298 (kcal/mol) = -32.02 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH2(S)(25), CH3(19); CH2(S)(25)+CH2O(20)=HCO(17)+CH3(19) 1.330000e+13 0.000 -0.550 | |||||||||||||||||||
| 90. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -1.64 G298 (kcal/mol) = -44.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH2O(20), HCO(17); CH2O(20)+C2H(22)=HCO(17)+C2H2(23) 5.400000e+03 2.810 5.862 | |||||||||||||||||||
| 91. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.14
S298 (cal/mol*K) = -2.11 G298 (kcal/mol) = -21.51 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH2O(20), HCO(17); CH2O(20)+C2H3(29)=HCO(17)+C2H4(30) 5.400000e+03 2.810 5.862 | |||||||||||||||||||
| 93. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15 G298 (kcal/mol) = -67.08 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O(9), H(8); O(9)+CH3(19)=H(8)+CH2O(20) 5.722000e+13 0.000 0.000 | |||||||||||||||||||
| 94. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00 G298 (kcal/mol) = -75.09 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CO(15); O(9), H(8); O(9), H2(10); O(9)+CH3(19)=H(8)+H2(10)+CO(15) 2.384000e+13 0.000 0.000 | |||||||||||||||||||
| 96. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 1.40 G298 (kcal/mol) = -8.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2(T)(18); OH(2), H2O(5); OH(2)+CH3(19)=H2O(5)+CH2(T)(18) 4.464000e+04 2.570 3.998 | |||||||||||||||||||
| 97. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -0.04 G298 (kcal/mol) = 0.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2(S)(25); OH(2), H2O(5); OH(2)+CH3(19)=H2O(5)+CH2(S)(25) 7.810000e+15 -0.910 0.546 | |||||||||||||||||||
| 98. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81 G298 (kcal/mol) = -67.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); OH(2), H2(10); OH(2)+CH3(19)=H2(10)+CH2O(20) 2.735000e+09 0.734 -2.177 | |||||||||||||||||||
| 99. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62 G298 (kcal/mol) = -53.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH4(3); HO2(13), O2(4); HO2(13)+CH3(19)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022 | |||||||||||||||||||
| 100. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17 G298 (kcal/mol) = -23.77 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); HO2(13), OH(2); HO2(13)+CH3(19)=OH(2)+CH3O(27) 8.821000e+12 0.000 -0.590 | |||||||||||||||||||
| 101. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91 G298 (kcal/mol) = 29.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); O2(4), O(9); O2(4)+CH3(19)=O(9)+CH3O(27) 8.104000e+12 0.000 28.297 | |||||||||||||||||||
| 102. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85 G298 (kcal/mol) = -52.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O2(4), OH(2); O2(4)+CH3(19)=OH(2)+CH2O(20) 9.977000e+01 2.860 9.768 | |||||||||||||||||||
| 103. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51 G298 (kcal/mol) = -97.82 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H2(23); C(6), H(8); C(6)+CH3(19)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 104. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -6.85 G298 (kcal/mol) = -52.43 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H3(29); CH(7), H(8); CH(7)+CH3(19)=H(8)+C2H3(29) 3.062000e+13 0.000 0.000 | |||||||||||||||||||
| 105. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -13.17 G298 (kcal/mol) = -60.05 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H4(30); CH2(T)(18), H(8); CH2(T)(18)+CH3(19)=H(8)+C2H4(30) 9.824000e+13 0.000 0.000 | |||||||||||||||||||
| 106. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.95
S298 (cal/mol*K) = -11.73 G298 (kcal/mol) = -69.46 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H4(30); CH2(S)(25), H(8); CH2(S)(25)+CH3(19)=H(8)+C2H4(30) 1.400000e+13 0.000 -0.497 | |||||||||||||||||||
| 108. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24 G298 (kcal/mol) = 12.75 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H5(32); CH3(19), H(8); CH3(19)+CH3(19)=H(8)+C2H5(32) 7.621000e+12 0.100 10.600 | |||||||||||||||||||
| 109. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29 G298 (kcal/mol) = -86.82 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); CH3(19), CH4(3); HCO(17)+CH3(19)=CO(15)+CH4(3) 5.300000e+12 0.000 0.000 | |||||||||||||||||||
| 110. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57 G298 (kcal/mol) = -16.50 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH3(19), CH4(3); CH2O(20)+CH3(19)=HCO(17)+CH4(3) 3.213000e+01 3.360 4.310 | |||||||||||||||||||
| 113. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36 G298 (kcal/mol) = -9.79 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2OH(33); H(8), H(8); H(8)+CH3O(27)=H(8)+CH2OH(33) 1.290000e+07 1.820 -0.703 | |||||||||||||||||||
| 114. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11 G298 (kcal/mol) = -83.24 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); H(8), H2(10); H(8)+CH3O(27)=H2(10)+CH2O(20) 3.790000e+13 0.000 0.596 | |||||||||||||||||||
| 115. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91 G298 (kcal/mol) = -15.26 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH3(19); H(8), OH(2); H(8)+CH3O(27)=OH(2)+CH3(19) 3.880000e+14 -0.264 -0.026 | |||||||||||||||||||
| 116. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.38
S298 (cal/mol*K) = 6.87 G298 (kcal/mol) = -14.42 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2(S)(25); H(8), H2O(5); H(8)+CH3O(27)=H2O(5)+CH2(S)(25) 1.970000e+11 0.414 0.243 | |||||||||||||||||||
| 117. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76 G298 (kcal/mol) = -82.34 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O(9), OH(2); O(9)+CH3O(27)=OH(2)+CH2O(20) 3.780000e+12 0.000 0.000 | |||||||||||||||||||
| 118. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58 G298 (kcal/mol) = -97.00 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); OH(2), H2O(5); OH(2)+CH3O(27)=H2O(5)+CH2O(20) 1.810000e+13 0.000 0.000 | |||||||||||||||||||
| 119. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02 G298 (kcal/mol) = -28.77 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O2(4), HO2(13); O2(4)+CH3O(27)=HO2(13)+CH2O(20) 6.320000e+10 0.000 2.603 | |||||||||||||||||||
| 120. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60 G298 (kcal/mol) = -82.32 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); CH3(19), CH4(3); CH3(19)+CH3O(27)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000 | |||||||||||||||||||
| 121. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.70
S298 (cal/mol*K) = -5.73 G298 (kcal/mol) = -35.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CO2(16); CO(15), CH3(19); CO(15)+CH3O(27)=CO2(16)+CH3(19) 6.000000e+12 0.000 11.000 | |||||||||||||||||||
| 124. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.13
S298 (cal/mol*K) = -2.26 G298 (kcal/mol) = -73.46 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); H(8), H2(10); H(8)+CH2OH(33)=H2(10)+CH2O(20) 2.440000e+13 0.000 0.000 | |||||||||||||||||||
| 125. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = 4.55 G298 (kcal/mol) = -5.47 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH3(19); H(8), OH(2); H(8)+CH2OH(33)=OH(2)+CH3(19) 2.006000e+13 0.198 -0.241 | |||||||||||||||||||
| 126. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.29
S298 (cal/mol*K) = 4.51 G298 (kcal/mol) = -4.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2(S)(25); H(8), H2O(5); H(8)+CH2OH(33)=H2O(5)+CH2(S)(25) 1.280000e+11 0.516 0.215 | |||||||||||||||||||
| 127. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -0.60 G298 (kcal/mol) = -72.55 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); O(9), OH(2); O(9)+CH2OH(33)=OH(2)+CH2O(20) 9.030000e+13 0.000 0.000 | |||||||||||||||||||
| 128. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -4.94 G298 (kcal/mol) = -87.21 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); OH(2), H2O(5); OH(2)+CH2OH(33)=H2O(5)+CH2O(20) 2.410000e+13 0.000 0.000 | |||||||||||||||||||
| 129. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -0.34 G298 (kcal/mol) = -18.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); O2(4), HO2(13); O2(4)+CH2OH(33)=HO2(13)+CH2O(20) 7.298000e+13 0.000 3.736 | |||||||||||||||||||
| 130. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.90
S298 (cal/mol*K) = -7.96 G298 (kcal/mol) = -72.53 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); CH3(19), CH4(3); CH3(19)+CH2OH(33)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000 | |||||||||||||||||||
| 131. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71 G298 (kcal/mol) = -0.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); H(8), H2(10); H(8)+CH4(3)=H2(10)+CH3(19) 4.781000e+05 2.500 9.588 | |||||||||||||||||||
| 132. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36 G298 (kcal/mol) = -0.02 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); O(9), OH(2); O(9)+CH4(3)=OH(2)+CH3(19) 6.786000e+08 1.560 8.485 | |||||||||||||||||||
| 133. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02 G298 (kcal/mol) = -14.68 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); OH(2), H2O(5); OH(2)+CH4(3)=H2O(5)+CH3(19) 9.839000e+05 2.182 2.446 | |||||||||||||||||||
| 134. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 17.46
S298 (cal/mol*K) = 3.19 G298 (kcal/mol) = 16.51 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); HO2(13), H2O2(14); HO2(13)+CH4(3)=H2O2(14)+CH3(19) 4.778000e+04 2.500 21.000 | |||||||||||||||||||
| 135. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38 G298 (kcal/mol) = -57.44 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), C2H4(30); CH(7), H(8); CH(7)+CH4(3)=H(8)+C2H4(30) 3.000000e+13 0.000 -0.397 | |||||||||||||||||||
| 136. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 1.62 G298 (kcal/mol) = -6.11 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); CH2(T)(18), CH3(19); CH2(T)(18)+CH4(3)=CH3(19)+CH3(19) 2.483000e+06 2.000 8.270 | |||||||||||||||||||
| 137. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.06 G298 (kcal/mol) = -15.52 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); CH2(S)(25), CH3(19); CH2(S)(25)+CH4(3)=CH3(19)+CH3(19) 1.867000e+13 0.000 -0.497 | |||||||||||||||||||
| 138. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.35
S298 (cal/mol*K) = -1.07 G298 (kcal/mol) = -28.03 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH4(3), CH3(19); CH4(3)+C2H(22)=CH3(19)+C2H2(23) 1.300000e+13 0.000 0.600 | |||||||||||||||||||
| 139. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 4.65 G298 (kcal/mol) = -9.51 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); H(8), H2(10); H(8)+CH3OH(26)=H2(10)+CH2OH(33) 1.550000e+06 2.351 5.912 | |||||||||||||||||||
| 140. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 2.29 G298 (kcal/mol) = 0.27 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); H(8), H2(10); H(8)+CH3OH(26)=H2(10)+CH3O(27) 5.490000e+06 2.147 11.134 | |||||||||||||||||||
| 141. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 6.31 G298 (kcal/mol) = -8.61 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); O(9), OH(2); O(9)+CH3OH(26)=OH(2)+CH2OH(33) 2.470000e+13 0.000 5.306 | |||||||||||||||||||
| 142. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 3.94 G298 (kcal/mol) = 1.18 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); O(9), OH(2); O(9)+CH3OH(26)=OH(2)+CH3O(27) 8.200000e+12 0.000 9.040 | |||||||||||||||||||
| 143. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.68
S298 (cal/mol*K) = 1.97 G298 (kcal/mol) = -23.27 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); OH(2), H2O(5); OH(2)+CH3OH(26)=H2O(5)+CH2OH(33) 1.420000e+05 2.370 -0.965 | |||||||||||||||||||
| 144. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -0.40 G298 (kcal/mol) = -13.48 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); OH(2), H2O(5); OH(2)+CH3OH(26)=H2O(5)+CH3O(27) 1.600000e+04 2.700 0.053 | |||||||||||||||||||
| 145. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 46.92
S298 (cal/mol*K) = 6.57 G298 (kcal/mol) = 44.96 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); O2(4), HO2(13); O2(4)+CH3OH(26)=HO2(13)+CH2OH(33) 3.580000e+05 2.270 42.760 | |||||||||||||||||||
| 146. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.56
S298 (cal/mol*K) = 2.14 G298 (kcal/mol) = 7.92 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); HO2(13), H2O2(14); HO2(13)+CH3OH(26)=H2O2(14)+CH2OH(33) 2.280000e-05 5.060 10.213 | |||||||||||||||||||
| 147. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -0.23 G298 (kcal/mol) = 17.71 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); HO2(13), H2O2(14); HO2(13)+CH3OH(26)=H2O2(14)+CH3O(27) 3.340000e-02 4.120 16.233 | |||||||||||||||||||
| 148. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -2.61 G298 (kcal/mol) = -84.61 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2O(20); CH(7), CH3(19); CH(7)+CH3OH(26)=CH2O(20)+CH3(19) 9.040000e+18 -1.930 0.000 | |||||||||||||||||||
| 149. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 0.57 G298 (kcal/mol) = -14.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH2(T)(18), CH3(19); CH2(T)(18)+CH3OH(26)=CH3(19)+CH2OH(33) 3.200000e+01 3.200 7.175 | |||||||||||||||||||
| 150. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -1.80 G298 (kcal/mol) = -4.90 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH2(T)(18), CH3(19); CH2(T)(18)+CH3OH(26)=CH3(19)+CH3O(27) 1.450000e+01 3.100 6.940 | |||||||||||||||||||
| 151. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = -0.36 G298 (kcal/mol) = -14.31 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH2(S)(25), CH3(19); CH2(S)(25)+CH3OH(26)=CH3(19)+CH3O(27) 7.000000e+12 0.000 -0.550 | |||||||||||||||||||
| 152. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.50
S298 (cal/mol*K) = 2.01 G298 (kcal/mol) = -24.10 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH2(S)(25), CH3(19); CH2(S)(25)+CH3OH(26)=CH3(19)+CH2OH(33) 2.000000e+13 0.000 -0.550 | |||||||||||||||||||
| 153. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -1.05 G298 (kcal/mol) = -8.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH3(19), CH4(3); CH3(19)+CH3OH(26)=CH2OH(33)+CH4(3) 6.650000e+02 3.030 8.720 | |||||||||||||||||||
| 154. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -3.42 G298 (kcal/mol) = 1.20 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH3(19), CH4(3); CH3(19)+CH3OH(26)=CH3O(27)+CH4(3) 2.150000e+04 2.270 8.710 | |||||||||||||||||||
| 155. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.25
S298 (cal/mol*K) = -2.12 G298 (kcal/mol) = -36.62 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH3OH(26), CH2OH(33); CH3OH(26)+C2H(22)=CH2OH(33)+C2H2(23) 6.000000e+12 0.000 0.000 | |||||||||||||||||||
| 156. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = -4.48 G298 (kcal/mol) = -26.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH3OH(26), CH3O(27); CH3OH(26)+C2H(22)=CH3O(27)+C2H2(23) 1.200000e+12 0.000 0.000 | |||||||||||||||||||
| 157. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.36
S298 (cal/mol*K) = -2.59 G298 (kcal/mol) = -13.59 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH3OH(26), CH2OH(33); CH3OH(26)+C2H3(29)=CH2OH(33)+C2H4(30) 3.200000e+01 3.200 7.175 | |||||||||||||||||||
| 158. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = -3.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH3OH(26), CH3O(27); CH3OH(26)+C2H3(29)=CH3O(27)+C2H4(30) 1.450000e+01 3.100 6.940 | |||||||||||||||||||
| 160. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = 1.48 G298 (kcal/mol) = -79.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), CO(15); O(9), CH(7); O(9)+C2H(22)=CO(15)+CH(7) 5.400000e+13 0.000 0.000 | |||||||||||||||||||
| 161. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.91
S298 (cal/mol*K) = -8.62 G298 (kcal/mol) = -47.34 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), HCCO(21); OH(2), H(8); OH(2)+C2H(22)=H(8)+HCCO(21) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 162. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.12
S298 (cal/mol*K) = -6.77 G298 (kcal/mol) = -27.11 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); H2(10), H(8); H2(10)+C2H(22)=H(8)+C2H2(23) 2.110000e+06 2.320 0.882 | |||||||||||||||||||
| 163. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -151.97
S298 (cal/mol*K) = 0.80 G298 (kcal/mol) = -152.21 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), HCO(17); O2(4), CO(15); O2(4)+C2H(22)=CO(15)+HCO(17) 1.630000e+14 -0.350 0.000 | |||||||||||||||||||
| 164. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 6.09 G298 (kcal/mol) = -20.30 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); H(8), CH2(S)(25); H(8)+HCCO(21)=CO(15)+CH2(S)(25) 1.320000e+14 0.000 0.000 | |||||||||||||||||||
| 165. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -102.70
S298 (cal/mol*K) = 24.44 G298 (kcal/mol) = -109.98 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); O(9), H(8); O(9), CO(15); O(9)+HCCO(21)=H(8)+CO(15)+CO(15) 1.730000e+14 -0.112 0.000 | |||||||||||||||||||
| 166. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -2.54 G298 (kcal/mol) = -53.08 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO2(16); O(9), CH(7); O(9)+HCCO(21)=CO2(16)+CH(7) 2.950000e+13 0.000 1.113 | |||||||||||||||||||
| 167. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.37
S298 (cal/mol*K) = 30.45 G298 (kcal/mol) = -95.44 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); O2(4), OH(2); O2(4), CO(15); O2(4)+HCCO(21)=OH(2)+CO(15)+CO(15) 1.567000e+12 0.000 0.854 | |||||||||||||||||||
| 168. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -156.78
S298 (cal/mol*K) = -7.42 G298 (kcal/mol) = -154.57 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H2(23); CH(7), CO(15); CH(7)+HCCO(21)=CO(15)+C2H2(23) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 169. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.60
S298 (cal/mol*K) = -2.48 G298 (kcal/mol) = -90.86 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H3(29); CH2(T)(18), CO(15); CH2(T)(18)+HCCO(21)=CO(15)+C2H3(29) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 170. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.31
S298 (cal/mol*K) = 24.64 G298 (kcal/mol) = -90.65 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H2(23); HCCO(21), CO(15); HCCO(21), CO(15); HCCO(21)+HCCO(21)=CO(15)+CO(15)+C2H2(23) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 171. | ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81 G298 (kcal/mol) = 42.56 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), H2CC(24); C2H2(23)(+M)=H2CC(24)(+M) 8.000e+14 -0.520 50.750 Ar(11)/0.69/ He(12)/0.70/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.450e+15 -0.640 49.700 / | |||||||||||||||||||
| 173. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = -0.20 G298 (kcal/mol) = -19.33 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), HCCO(21); O(9), H(8); O(9)+C2H2(23)=H(8)+HCCO(21) 8.679000e+08 1.400 2.206 | |||||||||||||||||||
| 174. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.86
S298 (cal/mol*K) = 7.33 G298 (kcal/mol) = -49.04 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); O(9), CH2(T)(18); O(9)+C2H2(23)=CO(15)+CH2(T)(18) 2.304000e+08 1.400 2.206 | |||||||||||||||||||
| 175. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46 G298 (kcal/mol) = -21.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CH2CO(28); OH(2), H(8); OH(2)+C2H2(23)=H(8)+CH2CO(28) 8.670000e-01 3.566 -2.370 | |||||||||||||||||||
| 176. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = 4.08 G298 (kcal/mol) = 13.35 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), C2H(22); OH(2), H2O(5); OH(2)+C2H2(23)=H2O(5)+C2H(22) 2.630000e+06 2.140 17.060 | |||||||||||||||||||
| 177. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59 G298 (kcal/mol) = -55.13 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); OH(2), CH3(19); OH(2)+C2H2(23)=CO(15)+CH3(19) 6.140000e+05 1.620 -0.731 | |||||||||||||||||||
| 178. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.99
S298 (cal/mol*K) = -4.81 G298 (kcal/mol) = -42.56 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), C2H2(23); H(8), H(8); H(8)+H2CC(24)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 179. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.91
S298 (cal/mol*K) = -9.27 G298 (kcal/mol) = -64.14 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), CH2CO(28); OH(2), H(8); OH(2)+H2CC(24)=H(8)+CH2CO(28) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 180. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.32
S298 (cal/mol*K) = 5.36 G298 (kcal/mol) = -79.91 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), HCO(17); O2(4), HCO(17); O2(4)+H2CC(24)=HCO(17)+HCO(17) 1.124000e+13 0.000 0.000 | |||||||||||||||||||
| 181. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.86
S298 (cal/mol*K) = -33.75 G298 (kcal/mol) = -68.81 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CH2CO(28); CH2(T)(18), CH2CO(28); CO(15)+CH2(T)(18)(+M)=CH2CO(28)(+M) 8.100e+11 0.500 4.510 He(12)/0.70/ Ar(11)/0.70/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.910e-01 275 1.23e+03 5.18e+03 / | |||||||||||||||||||
| 182. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = 2.61 G298 (kcal/mol) = 1.34 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); H(8), H2(10); H(8)+CH2CO(28)=H2(10)+HCCO(21) 4.200000e+07 1.900 11.850 | |||||||||||||||||||
| 183. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06 G298 (kcal/mol) = -33.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO(15); H(8), CH3(19); H(8)+CH2CO(28)=CO(15)+CH3(19) 7.676000e+08 1.450 2.780 | |||||||||||||||||||
| 184. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = 4.27 G298 (kcal/mol) = 2.25 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); O(9), OH(2); O(9)+CH2CO(28)=OH(2)+HCCO(21) 1.000000e+13 0.000 10.300 | |||||||||||||||||||
| 185. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -0.85 G298 (kcal/mol) = -48.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO2(16); O(9), CH2(T)(18); O(9)+CH2CO(28)=CO2(16)+CH2(T)(18) 1.080000e+12 0.000 1.351 | |||||||||||||||||||
| 186. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62 G298 (kcal/mol) = -30.31 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCO(17); O(9), HCO(17); O(9)+CH2CO(28)=HCO(17)+HCO(17) 3.610000e+11 0.000 1.351 | |||||||||||||||||||
| 187. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90 G298 (kcal/mol) = -100.63 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2O(20); O(9), CO(15); O(9)+CH2CO(28)=CO(15)+CH2O(20) 3.610000e+11 0.000 1.351 | |||||||||||||||||||
| 188. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = -0.08 G298 (kcal/mol) = -12.41 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); OH(2), H2O(5); OH(2)+CH2CO(28)=H2O(5)+HCCO(21) 1.120000e+04 2.740 2.220 | |||||||||||||||||||
| 189. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -6.59 G298 (kcal/mol) = -54.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO2(16); OH(2), CH3(19); OH(2)+CH2CO(28)=CO2(16)+CH3(19) 6.800000e+11 0.000 -1.013 | |||||||||||||||||||
| 190. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.63
S298 (cal/mol*K) = 1.50 G298 (kcal/mol) = -28.07 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2OH(33); OH(2), CO(15); OH(2)+CH2CO(28)=CO(15)+CH2OH(33) 1.010000e+12 0.000 -1.013 | |||||||||||||||||||
| 191. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -0.79 G298 (kcal/mol) = -85.98 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), C2H3(29); CH(7), CO(15); CH(7)+CH2CO(28)=CO(15)+C2H3(29) 1.450000e+14 0.000 0.000 | |||||||||||||||||||
| 193. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -4.01 G298 (kcal/mol) = -67.25 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); H(8), H2(10); H(8)+C2H3(29)=H2(10)+C2H2(23) 1.210000e+12 0.000 0.000 | |||||||||||||||||||
| 194. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = 0.79 G298 (kcal/mol) = -24.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), H2CC(24); H(8), H2(10); H(8)+C2H3(29)=H2(10)+H2CC(24) 4.893000e+13 0.000 0.000 | |||||||||||||||||||
| 195. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -6.82 G298 (kcal/mol) = -87.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2CO(28); O(9), H(8); O(9)+C2H3(29)=H(8)+CH2CO(28) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 196. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.00
S298 (cal/mol*K) = -6.70 G298 (kcal/mol) = -81.01 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); OH(2), H2O(5); OH(2)+C2H3(29)=H2O(5)+C2H2(23) 2.100000e+13 0.000 0.000 | |||||||||||||||||||
| 197. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = 0.16 G298 (kcal/mol) = -34.63 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), HCO(17); OH(2), CH3(19); OH(2)+C2H3(29)=HCO(17)+CH3(19) 6.000000e+12 0.000 0.000 | |||||||||||||||||||
| 198. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.11
S298 (cal/mol*K) = -8.47 G298 (kcal/mol) = -27.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH3CO(34); OH(2), H(8); OH(2)+C2H3(29)=H(8)+CH3CO(34) 3.000000e+12 0.000 0.000 | |||||||||||||||||||
| 199. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.86
S298 (cal/mol*K) = 1.02 G298 (kcal/mol) = -87.17 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2O(20); O2(4), HCO(17); O2(4)+C2H3(29)=HCO(17)+CH2O(20) 3.936000e+15 -0.959 0.580 | |||||||||||||||||||
| 200. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.27
S298 (cal/mol*K) = -4.52 G298 (kcal/mol) = -6.92 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2CHO(35); O2(4), O(9); O2(4)+C2H3(29)=O(9)+CH2CHO(35) 1.849000e+09 0.923 0.226 | |||||||||||||||||||
| 201. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.40
S298 (cal/mol*K) = -2.10 G298 (kcal/mol) = -12.78 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); O2(4), HO2(13); O2(4)+C2H3(29)=HO2(13)+C2H2(23) 4.400000e+01 2.950 0.186 | |||||||||||||||||||
| 202. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.22
S298 (cal/mol*K) = -9.72 G298 (kcal/mol) = -66.32 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); CH3(19), CH4(3); CH3(19)+C2H3(29)=CH4(3)+C2H2(23) 9.000000e+12 0.000 -0.765 | |||||||||||||||||||
| 204. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 31.71 G298 (kcal/mol) = -3.75 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CO(15); CH2CHO(35), CH3(19); CH2CHO(35)(+M)=CO(15)+CH3(19)(+M) 2.930e+12 0.290 40.326 H2(10)/2.00/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H2(23)/3.00/ C2H4(30)/3.00/ C2H6(31)/3.00/ LOW/ 2.340e+27 -3.180 33.445 / TROE/ 2.110e-01 199 2.03e+03 1.12e+05 / | |||||||||||||||||||
| 205. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = 10.69 G298 (kcal/mol) = -13.17 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), HCO(17); H(8), CH3(19); H(8)+CH2CHO(35)=HCO(17)+CH3(19) 2.200000e+13 0.000 0.000 | |||||||||||||||||||
| 206. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = 2.05 G298 (kcal/mol) = -67.37 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2CO(28); H(8), H2(10); H(8)+CH2CHO(35)=H2(10)+CH2CO(28) 1.100000e+13 0.000 0.000 | |||||||||||||||||||
| 207. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 2.06 G298 (kcal/mol) = -6.12 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH3CO(34); H(8), H(8); H(8)+CH2CHO(35)=H(8)+CH3CO(34) 2.200000e+13 0.000 0.000 | |||||||||||||||||||
| 208. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = 24.80 G298 (kcal/mol) = -18.39 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CO2(16); O(9), H(8); O(9), CH2(T)(18); O(9)+CH2CHO(35)=H(8)+CO2(16)+CH2(T)(18) 1.580000e+14 0.000 0.000 | |||||||||||||||||||
| 209. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.32
S298 (cal/mol*K) = -0.64 G298 (kcal/mol) = -81.13 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2CO(28); OH(2), H2O(5); OH(2)+CH2CHO(35)=H2O(5)+CH2CO(28) 1.200000e+13 0.000 0.000 | |||||||||||||||||||
| 210. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.87
S298 (cal/mol*K) = 6.14 G298 (kcal/mol) = -7.70 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2OH(33); OH(2), HCO(17); OH(2)+CH2CHO(35)=HCO(17)+CH2OH(33) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 211. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.58
S298 (cal/mol*K) = 32.56 G298 (kcal/mol) = -56.29 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2O(20); O2(4), OH(2); O2(4), CO(15); O2(4)+CH2CHO(35)=OH(2)+CO(15)+CH2O(20) 2.300000e+10 0.000 0.000 | |||||||||||||||||||
| 214. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = 8.63 G298 (kcal/mol) = -7.04 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), HCO(17); H(8), CH3(19); H(8)+CH3CO(34)=HCO(17)+CH3(19) 9.600000e+13 0.000 0.000 | |||||||||||||||||||
| 215. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = 1.64 G298 (kcal/mol) = -60.34 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); O(9), OH(2); O(9)+CH3CO(34)=OH(2)+CH2CO(28) 5.270000e+13 0.000 0.000 | |||||||||||||||||||
| 216. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -116.09
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = -114.62 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO2(16); O(9), CH3(19); O(9)+CH3CO(34)=CO2(16)+CH3(19) 1.580000e+14 0.000 0.000 | |||||||||||||||||||
| 217. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = -2.70 G298 (kcal/mol) = -75.00 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); OH(2), H2O(5); OH(2)+CH3CO(34)=H2O(5)+CH2CO(28) 1.200000e+13 0.000 0.000 | |||||||||||||||||||
| 218. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = 29.65 G298 (kcal/mol) = 2.38 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO(15); OH(2), OH(2); OH(2), CH3(19); OH(2)+CH3CO(34)=OH(2)+CO(15)+CH3(19) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 219. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = 22.75 G298 (kcal/mol) = -57.38 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO2(16); HO2(13), OH(2); HO2(13), CH3(19); HO2(13)+CH3CO(34)=OH(2)+CO2(16)+CH3(19) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 220. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = 1.90 G298 (kcal/mol) = -6.78 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); O2(4), HO2(13); O2(4)+CH3CO(34)=HO2(13)+CH2CO(28) 2.300000e+10 0.000 0.000 | |||||||||||||||||||
| 221. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.02
S298 (cal/mol*K) = -5.72 G298 (kcal/mol) = -60.32 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); CH3(19), CH4(3); CH3(19)+CH3CO(34)=CH4(3)+CH2CO(28) 6.080000e+12 0.000 0.000 | |||||||||||||||||||
| 224. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 2.59 G298 (kcal/mol) = -10.11 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH2CHO(35); H(8), H2(10); H(8)+CH3CHO(36)=H2(10)+CH2CHO(35) 2.050000e+09 1.160 2.405 | |||||||||||||||||||
| 225. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.84
S298 (cal/mol*K) = 4.65 G298 (kcal/mol) = -16.23 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); H(8), H2(10); H(8)+CH3CHO(36)=H2(10)+CH3CO(34) 2.050000e+09 1.160 2.405 | |||||||||||||||||||
| 226. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = 4.24 G298 (kcal/mol) = -9.20 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH2CHO(35); O(9), OH(2); O(9)+CH3CHO(36)=OH(2)+CH2CHO(35) 2.920000e+12 0.000 1.808 | |||||||||||||||||||
| 227. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 6.30 G298 (kcal/mol) = -15.32 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); O(9), OH(2); O(9)+CH3CHO(36)=OH(2)+CH3CO(34) 2.920000e+12 0.000 1.808 | |||||||||||||||||||
| 228. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.40
S298 (cal/mol*K) = 1.96 G298 (kcal/mol) = -29.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); OH(2), H2O(5); OH(2)+CH3CHO(36)=H2O(5)+CH3CO(34) 2.690000e+08 1.350 -1.574 | |||||||||||||||||||
| 229. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 40.20
S298 (cal/mol*K) = 6.57 G298 (kcal/mol) = 38.24 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); O2(4), HO2(13); O2(4)+CH3CHO(36)=HO2(13)+CH3CO(34) 1.200000e+05 2.500 37.560 | |||||||||||||||||||
| 230. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.84
S298 (cal/mol*K) = 2.13 G298 (kcal/mol) = 1.21 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); HO2(13), H2O2(14); HO2(13)+CH3CHO(36)=H2O2(14)+CH3CO(34) 4.100000e+04 2.500 10.200 | |||||||||||||||||||
| 231. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.62
S298 (cal/mol*K) = -1.06 G298 (kcal/mol) = -15.30 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); CH3(19), CH4(3); CH3(19)+CH3CHO(36)=CH4(3)+CH3CO(34) 2.720000e+06 1.770 5.920 | |||||||||||||||||||
| 232. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.99
S298 (cal/mol*K) = 31.64 G298 (kcal/mol) = 76.56 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), H2(10); C2H4(30), H2CC(24); C2H4(30)(+M)=H2(10)+H2CC(24)(+M) 3.985e+15 0.000 87.060 Ar(11)/0.70/ He(12)/0.70/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.01/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 3.710e+16 0.000 67.816 / | |||||||||||||||||||
| 234. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.23
S298 (cal/mol*K) = 7.24 G298 (kcal/mol) = 4.08 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); H(8), H2(10); H(8)+C2H4(30)=H2(10)+C2H3(29) 2.201000e+02 3.620 11.270 | |||||||||||||||||||
| 235. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06 G298 (kcal/mol) = -29.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), HCO(17); O(9), CH3(19); O(9)+C2H4(30)=HCO(17)+CH3(19) 8.355000e+06 1.880 0.183 | |||||||||||||||||||
| 236. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.96
S298 (cal/mol*K) = -1.63 G298 (kcal/mol) = -16.48 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2CHO(35); O(9), H(8); O(9)+C2H4(30)=H(8)+CH2CHO(35) 3.700000e+09 0.907 0.839 | |||||||||||||||||||
| 237. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = 8.01 G298 (kcal/mol) = -7.03 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); O(9), CH2(T)(18); O(9)+C2H4(30)=CH2(T)(18)+CH2O(20) 1.400000e+04 2.620 0.459 | |||||||||||||||||||
| 238. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.55 G298 (kcal/mol) = -9.68 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); OH(2), H2O(5); OH(2)+C2H4(30)=H2O(5)+C2H3(29) 2.144000e+04 2.745 2.216 | |||||||||||||||||||
| 239. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27 G298 (kcal/mol) = -13.12 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); OH(2), CH3(19); OH(2)+C2H4(30)=CH2O(20)+CH3(19) 1.780000e+05 1.680 2.060 | |||||||||||||||||||
| 240. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = -5.87 G298 (kcal/mol) = -7.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) OH(2)+C2H4(30)=H(8)+CH3CHO(36) 2.380000e-02 3.910 1.723 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+C2H4(30)=H(8)+CH3CHO(36) 3.190000e+05 2.190 5.256 DUPLICATE | |||||||||||||||||||
| 241. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.46
S298 (cal/mol*K) = 1.54 G298 (kcal/mol) = 5.00 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); CH3(19), CH4(3); CH3(19)+C2H4(30)=CH4(3)+C2H3(29) 6.020000e+07 1.560 16.630 | |||||||||||||||||||
| 242. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.27
S298 (cal/mol*K) = 9.16 G298 (kcal/mol) = 58.55 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); O2(4), HO2(13); O2(4)+C2H4(30)=HO2(13)+C2H3(29) 7.100000e+13 0.000 60.010 | |||||||||||||||||||
| 244. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -67.62 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); H(8), H2(10); H(8)+C2H5(32)=H2(10)+C2H4(30) 1.810000e+12 0.000 0.000 | |||||||||||||||||||
| 245. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09 G298 (kcal/mol) = -79.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH2O(20); O(9), CH3(19); O(9)+C2H5(32)=CH2O(20)+CH3(19) 4.420000e+13 0.000 0.000 | |||||||||||||||||||
| 246. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.79
S298 (cal/mol*K) = -6.06 G298 (kcal/mol) = -73.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH3CHO(36); O(9), H(8); O(9)+C2H5(32)=H(8)+CH3CHO(36) 5.890000e+13 0.000 0.000 | |||||||||||||||||||
| 247. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19 G298 (kcal/mol) = -66.71 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O(9), OH(2); O(9)+C2H5(32)=OH(2)+C2H4(30) 2.940000e+13 0.000 0.000 | |||||||||||||||||||
| 248. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08 G298 (kcal/mol) = -13.14 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O2(4), HO2(13); O2(4)+C2H5(32)=HO2(13)+C2H4(30) 1.355000e+07 1.090 -1.975 | |||||||||||||||||||
| 249. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55 G298 (kcal/mol) = -66.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); CH3(19), CH4(3); CH3(19)+C2H5(32)=CH4(3)+C2H4(30) 9.000000e+11 0.000 0.000 | |||||||||||||||||||
| 250. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97 G298 (kcal/mol) = -11.86 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH2O(20), HCO(17); CH2O(20)+C2H5(32)=HCO(17)+C2H6(31) 5.500000e+03 2.810 5.860 | |||||||||||||||||||
| 251. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -2.45 G298 (kcal/mol) = -3.94 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH3OH(26), CH2OH(33); CH3OH(26)+C2H5(32)=CH2OH(33)+C2H6(31) 3.200000e+01 3.200 7.175 | |||||||||||||||||||
| 252. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10 G298 (kcal/mol) = -5.57 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); H(8), H2(10); H(8)+C2H6(31)=H2(10)+C2H5(32) 1.133000e+08 1.900 7.530 | |||||||||||||||||||
| 253. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76 G298 (kcal/mol) = -4.66 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O(9), OH(2); O(9)+C2H6(31)=OH(2)+C2H5(32) 1.763000e+05 2.800 5.803 | |||||||||||||||||||
| 254. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42 G298 (kcal/mol) = -19.33 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); OH(2), H2O(5); OH(2)+C2H6(31)=H2O(5)+C2H5(32) 9.463000e+06 2.000 0.994 | |||||||||||||||||||
| 255. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26 G298 (kcal/mol) = -74.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H4(30); CH(7), CH3(19); CH(7)+C2H6(31)=CH3(19)+C2H4(30) 1.077000e+14 0.000 -0.262 | |||||||||||||||||||
| 256. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = 4.46 G298 (kcal/mol) = -20.16 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); CH2(S)(25), CH3(19); CH2(S)(25)+C2H6(31)=CH3(19)+C2H5(32) 3.300000e+13 0.000 -0.660 | |||||||||||||||||||
| 257. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40 G298 (kcal/mol) = -4.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 8.299000e+14 0.000 22.260 DUPLICATE | |||||||||||||||||||
| 258. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02 G298 (kcal/mol) = 48.90 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O2(4), HO2(13); O2(4)+C2H6(31)=HO2(13)+C2H5(32) 7.290000e+05 2.500 49.160 | |||||||||||||||||||
| 259. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.23
S298 (cal/mol*K) = 4.59 G298 (kcal/mol) = 11.87 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); HO2(13), H2O2(14); HO2(13)+C2H6(31)=H2O2(14)+C2H5(32) 1.100000e+05 2.500 16.850 | |||||||||||||||||||
| 373. | ![]() |
⇔ | + ![]() |
PDepNetwork #2 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 120.35
S298 (cal/mol*K) = 31.96 G298 (kcal/mol) = 110.83 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2 ! Flux pairs: CH4(3), H2(10); CH4(3), CH2(S)(25); CH4(3)(+M)=H2(10)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.758e+01 1.966e+00 -2.308e-02 -1.233e-02 / CHEB/ 3.904e+01 1.987e-02 1.342e-02 7.086e-03 / CHEB/ -5.321e-02 4.732e-03 3.239e-03 1.748e-03 / CHEB/ -1.037e-01 1.593e-03 1.088e-03 5.862e-04 / CHEB/ -6.060e-02 3.241e-04 2.255e-04 1.251e-04 / CHEB/ -2.913e-02 3.387e-05 2.521e-05 1.548e-05 / | |||||||||||||||||||
| 9327. | + ![]() |
⇔ | ![]() |
PDepNetwork #714 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31 G298 (kcal/mol) = -96.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #714 ! Flux pairs: H(8), CH4(3); CH3(19), CH4(3); H(8)+CH3(19)(+M)=CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 / CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 / CHEB/ -3.940e-01 1.403e-01 3.929e-02 1.229e-03 / CHEB/ -1.847e-01 3.723e-02 1.392e-02 2.685e-03 / CHEB/ -8.495e-02 9.283e-03 3.575e-03 1.052e-03 / CHEB/ -3.804e-02 2.019e-03 7.369e-04 2.219e-04 / | |||||||||||||||||||
| 1424. | ![]() |
⇔ | ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -5.11 G298 (kcal/mol) = -72.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), 2-BTP(1); S(132)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.257e+00 1.961e+00 -1.023e-01 -3.019e-02 / CHEB/ 1.724e-01 2.670e-01 1.148e-03 1.496e-02 / CHEB/ -3.975e-01 1.787e-01 -2.132e-02 4.554e-03 / CHEB/ -1.874e-01 1.135e-01 -2.088e-02 8.300e-04 / CHEB/ -6.022e-02 6.671e-02 -1.478e-02 -3.717e-03 / CHEB/ -3.147e-02 4.014e-02 -4.461e-03 -4.217e-03 / | |||||||||||||||||||
| 346. | ![]() |
⇔ | + ![]() |
1,4_Linear_birad_scission | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.69
S298 (cal/mol*K) = 22.61 G298 (kcal/mol) = -35.42 |
|||||||||||||||||||
| ! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), 2-BTP(1); S(136), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000 | |||||||||||||||||||
| 347. | ![]() |
⇔ | + ![]() |
1,4_Linear_birad_scission | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.33
S298 (cal/mol*K) = 25.61 G298 (kcal/mol) = -36.96 |
|||||||||||||||||||
| ! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), 2-BTP(1); S(137), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000 | |||||||||||||||||||
| 418. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.64
S298 (cal/mol*K) = 3.00 G298 (kcal/mol) = -1.54 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(137), S(136); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(137)=S(136) 1.330000e+08 1.360 37.600 | |||||||||||||||||||
| 536. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = 8.90 G298 (kcal/mol) = 4.98 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H4(30), C2H3(29); O(9), OH(2); ! Matched reaction 336 C2H4-2 + O <=> HO-2 + C2H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_N-3O-u1] ! family: H_Abstraction O(9)+C2H4(30)=OH(2)+C2H3(29) 1.512000e+07 1.910 27.820 | |||||||||||||||||||
| 550. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -0.01 G298 (kcal/mol) = -61.25 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O ! Multiplied by reaction path degeneracy 3.0 H(8)+CH3CO(34)=H2(10)+CH2CO(28) 1.343403e+13 0.000 0.358 | |||||||||||||||||||
| 567. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -1.57 G298 (kcal/mol) = -22.62 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_N-1CO->C_N-3C-u1 ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+CH2(T)(18)=HO2(13)+CH3(19) 2.880000e+01 3.100 1.569 | |||||||||||||||||||
| 572. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -4.26 G298 (kcal/mol) = -44.54 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_1O-u0_Ext-1O-R_N-5R!H->C ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+C2H(22)=HO2(13)+C2H2(23) 3.193460e+26 -4.434 0.000 | |||||||||||||||||||
| 575. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.72
S298 (cal/mol*K) = 3.97 G298 (kcal/mol) = -12.90 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+CH2CHO(35)=HO2(13)+CH2CO(28) 9.441460e+13 -1.025 0.000 | |||||||||||||||||||
| 579. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.81
S298 (cal/mol*K) = -0.10 G298 (kcal/mol) = -18.78 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0 ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+HCCO(21)=HO2(13)+CH2CO(28) 7.880040e+09 0.754 0.000 | |||||||||||||||||||
| 584. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -4.73 G298 (kcal/mol) = -21.51 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); H2O2(14), HO2(13); ! Matched reaction 428 H2O2 + C2H3 <=> C2H4 + HO2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->C] ! family: H_Abstraction H2O2(14)+C2H3(29)=HO2(13)+C2H4(30) 2.000000e+00 3.520 -7.480 | |||||||||||||||||||
| 586. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -4.36 G298 (kcal/mol) = -50.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+C2H5(32)=H2O2(14)+C2H4(30) 3.630000e+13 0.000 0.223 | |||||||||||||||||||
| 589. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = -0.46 G298 (kcal/mol) = -49.94 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O HO2(13)+CH2CHO(35)=H2O2(14)+CH2CO(28) 1.753420e+11 -0.028 0.000 | |||||||||||||||||||
| 594. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.71
S298 (cal/mol*K) = -4.50 G298 (kcal/mol) = -44.37 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N- ! Sp-5ClO-4C_Ext-1O-R HO2(13)+CH2CHO(35)=O2(4)+CH3CHO(36) 3.913300e+06 1.593 0.612 | |||||||||||||||||||
| 607. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.35
S298 (cal/mol*K) = 0.07 G298 (kcal/mol) = 7.33 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); HO2(13), H2O2(14); ! Matched reaction 235 C2H4O-2 + HO2-2 <=> C2H3O-2 + H2O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R] ! family: H_Abstraction HO2(13)+CH3CHO(36)=H2O2(14)+CH2CHO(35) 1.100000e+13 0.000 23.248 | |||||||||||||||||||
| 622. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.83
S298 (cal/mol*K) = -5.10 G298 (kcal/mol) = -70.31 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HO2(13), H2O2(14); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_4BrCClHINOPSSi->O_5ClO->O HO2(13)+HCO(17)=H2O2(14)+CO(15) 5.120000e+13 -0.000 0.000 | |||||||||||||||||||
| 625. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = -4.77 G298 (kcal/mol) = -56.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); CH2OH(33), CH2O(20); ! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C] ! family: Disproportionation HO2(13)+CH2OH(33)=H2O2(14)+CH2O(20) 1.210000e+13 0.000 0.000 | |||||||||||||||||||
| 626. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.52
S298 (cal/mol*K) = -2.41 G298 (kcal/mol) = -65.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_N-2R!H->C_1R!H->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+CH3O(27)=H2O2(14)+CH2O(20) 2.409999e+13 0.000 0.330 | |||||||||||||||||||
| 627. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.76
S298 (cal/mol*K) = -6.53 G298 (kcal/mol) = -49.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O ! Multiplied by reaction path degeneracy 2.0 HO2(13)+C2H3(29)=H2O2(14)+C2H2(23) 2.495280e+07 1.910 0.000 | |||||||||||||||||||
| 629. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.56
S298 (cal/mol*K) = -2.53 G298 (kcal/mol) = -43.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+CH3CO(34)=H2O2(14)+CH2CO(28) 5.196150e+11 0.000 0.089 | |||||||||||||||||||
| 640. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -6.67 G298 (kcal/mol) = -92.93 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_4BrCClHN->C HCO(17)+CH2(T)(18)=CO(15)+CH3(19) 4.000000e+13 0.000 0.000 | |||||||||||||||||||
| 642. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72 G298 (kcal/mol) = -70.32 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CH2O(20); HCO(17), CO(15); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+HCO(17)=CO(15)+CH2O(20) 1.800000e+13 0.000 0.000 | |||||||||||||||||||
| 648. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -117.65
S298 (cal/mol*K) = -9.36 G298 (kcal/mol) = -114.86 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C2H(22), C2H2(23); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C HCO(17)+C2H(22)=CO(15)+C2H2(23) 7.922570e+13 -0.002 0.000 | |||||||||||||||||||
| 652. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.48
S298 (cal/mol*K) = -4.88 G298 (kcal/mol) = -88.02 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); HCO(17), CO(15); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_N-4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+CH3O(27)=CO(15)+CH3OH(26) 9.030000e+13 0.000 0.000 | |||||||||||||||||||
| 653. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -7.24 G298 (kcal/mol) = -78.24 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CH2OH(33), CH3OH(26); HCO(17), CO(15); ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+CH2OH(33)=CO(15)+CH3OH(26) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 658. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.64
S298 (cal/mol*K) = -5.20 G298 (kcal/mol) = -89.10 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+HCCO(21)=CO(15)+CH2CO(28) 2.000000e+12 -0.000 0.482 | |||||||||||||||||||
| 666. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.76
S298 (cal/mol*K) = -9.83 G298 (kcal/mol) = -91.83 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C2H3(29), C2H4(30); HCO(17), CO(15); ! Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_N-Sp-5C-4BrCClHINOPSSi] ! family: CO_Disproportionation HCO(17)+C2H3(29)=CO(15)+C2H4(30) 9.033000e+13 0.000 0.000 | |||||||||||||||||||
| 669. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69 G298 (kcal/mol) = -82.18 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(32), C2H6(31); HCO(17), CO(15); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+C2H5(32)=CO(15)+C2H6(31) 4.300000e+13 0.000 0.000 | |||||||||||||||||||
| 690. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.19
S298 (cal/mol*K) = -5.17 G298 (kcal/mol) = -77.65 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+CH2CHO(35)=CO(15)+CH3CHO(36) 2.000000e+12 -0.000 1.253 | |||||||||||||||||||
| 691. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.68
S298 (cal/mol*K) = -7.24 G298 (kcal/mol) = -71.52 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Ext-4BrCClHINOPSSi-R HCO(17)+CH3CO(34)=CO(15)+CH3CHO(36) 1.200000e+14 -0.000 0.420 | |||||||||||||||||||
| 879. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.53
S298 (cal/mol*K) = -6.34 G298 (kcal/mol) = -78.64 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); CH2OH(33), CH2O(20); ! Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1] ! family: Disproportionation CH2(T)(18)+CH2OH(33)=CH2O(20)+CH3(19) 1.210000e+12 0.000 0.000 | |||||||||||||||||||
| 880. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.98 G298 (kcal/mol) = -88.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CH3O(27)=CH2O(20)+CH3(19) 6.050250e+07 1.538 0.000 | |||||||||||||||||||
| 883. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.84
S298 (cal/mol*K) = -8.10 G298 (kcal/mol) = -72.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); C2H3(29), C2H2(23); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+C2H3(29)=CH3(19)+C2H2(23) 6.020000e+13 -0.000 0.000 | |||||||||||||||||||
| 886. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.65
S298 (cal/mol*K) = -4.10 G298 (kcal/mol) = -66.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CH3CO(34)=CH3(19)+CH2CO(28) 9.030000e+13 -0.000 0.311 | |||||||||||||||||||
| 887. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.16
S298 (cal/mol*K) = -2.03 G298 (kcal/mol) = -72.55 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C CH2(T)(18)+CH2CHO(35)=CH3(19)+CH2CO(28) 2.016750e+07 1.538 0.000 | |||||||||||||||||||
| 888. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 3.09 G298 (kcal/mol) = -2.27 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+HCCO(21)=CH3(19)+CH2CO(28) 1.370340e-13 7.596 0.000 | |||||||||||||||||||
| 892. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -5.93 G298 (kcal/mol) = -72.79 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); C2H5(32), C2H4(30); ! Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1] ! family: Disproportionation CH2(T)(18)+C2H5(32)=CH3(19)+C2H4(30) 9.030000e+13 0.000 0.000 | |||||||||||||||||||
| 896. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.11
S298 (cal/mol*K) = -3.12 G298 (kcal/mol) = -9.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_5BrCClFINOPSi->O ! Multiplied by reaction path degeneracy 3.0 CH3(19)+CH3CHO(36)=CH4(3)+CH2CHO(35) 2.000001e+00 3.570 4.636 | |||||||||||||||||||
| 906. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.44
S298 (cal/mol*K) = -6.00 G298 (kcal/mol) = -59.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl HO2(13)+CH2(T)(18)=O2(4)+CH3(19) 1.570270e+08 1.147 0.247 | |||||||||||||||||||
| 912. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.23
S298 (cal/mol*K) = -7.39 G298 (kcal/mol) = -56.03 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), CH2O(20); CH2OH(33), CH2O(20); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C] ! family: Disproportionation HCO(17)+CH2OH(33)=CH2O(20)+CH2O(20) 1.810000e+14 0.000 0.000 | |||||||||||||||||||
| 913. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03 G298 (kcal/mol) = -65.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3O(27)=CH2O(20)+CH2O(20) 7.230000e+13 0.000 0.356 | |||||||||||||||||||
| 916. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -9.15 G298 (kcal/mol) = -49.82 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H2(23); C2H3(29), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+C2H3(29)=CH2O(20)+C2H2(23) 5.780000e+12 0.000 0.392 | |||||||||||||||||||
| 917. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.25
S298 (cal/mol*K) = -9.03 G298 (kcal/mol) = -100.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CH2OH(33), CH2O(20); ! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_N-Sp-5C=4CNS] ! family: Disproportionation CH2OH(33)+C2H(22)=CH2O(20)+C2H2(23) 3.610000e+13 0.000 0.000 | |||||||||||||||||||
| 918. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -112.34
S298 (cal/mol*K) = -6.66 G298 (kcal/mol) = -110.35 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H(22)=CH2O(20)+C2H2(23) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 919. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55 G298 (kcal/mol) = -73.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H] ! family: Disproportionation CH2OH(33)+CH3O(27)=CH2O(20)+CH3OH(26) 2.410000e+13 0.000 0.000 DUPLICATE | |||||||||||||||||||
| 920. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.00
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -63.94 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2OH(33), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C_2R!H->C] ! family: Disproportionation CH2OH(33)+CH2OH(33)=CH2O(20)+CH3OH(26) 4.820000e+12 0.000 0.000 | |||||||||||||||||||
| 921. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = -2.18 G298 (kcal/mol) = -83.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3O(27)=CH2O(20)+CH3OH(26) 4.599120e+07 1.910 0.000 | |||||||||||||||||||
| 922. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55 G298 (kcal/mol) = -73.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O] ! family: Disproportionation CH2OH(33)+CH3O(27)=CH2O(20)+CH3OH(26) 2.410000e+13 0.000 0.000 DUPLICATE | |||||||||||||||||||
| 925. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = 2.84 G298 (kcal/mol) = -17.71 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH3O(27), CH3OH(26); ! Matched reaction 362 CH2O + CH3O-3 <=> CH4O-3 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_N-3BrO->Br_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->N_N-5BrCClO->Br_N-5CClO->Cl_5CO->C] ! family: H_Abstraction CH2O(20)+CH3O(27)=HCO(17)+CH3OH(26) 1.020000e+11 0.000 2.980 | |||||||||||||||||||
| 938. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.35
S298 (cal/mol*K) = -5.14 G298 (kcal/mol) = -43.82 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3CO(34)=CH2O(20)+CH2CO(28) 9.999990e+11 0.000 0.711 | |||||||||||||||||||
| 939. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.86
S298 (cal/mol*K) = -3.08 G298 (kcal/mol) = -49.94 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCO(17)+CH2CHO(35)=CH2O(20)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 940. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.25
S298 (cal/mol*K) = -4.87 G298 (kcal/mol) = -74.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+HCCO(21)=CH2O(20)+CH2CO(28) 3.010000e+13 0.000 0.199 | |||||||||||||||||||
| 941. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -2.50 G298 (kcal/mol) = -84.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+HCCO(21)=CH2O(20)+CH2CO(28) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 947. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97 G298 (kcal/mol) = -50.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H4(30); C2H5(32), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H5(32)=CH2O(20)+C2H4(30) 8.670000e+12 0.000 0.411 | |||||||||||||||||||
| 948. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = -9.50 G298 (kcal/mol) = -77.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CH2OH(33), CH2O(20); ! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS] ! family: Disproportionation CH2OH(33)+C2H3(29)=CH2O(20)+C2H4(30) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 949. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.45
S298 (cal/mol*K) = -7.14 G298 (kcal/mol) = -87.32 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H3(29)=CH2O(20)+C2H4(30) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 950. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.68
S298 (cal/mol*K) = -9.36 G298 (kcal/mol) = -67.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH2OH(33), CH2O(20); ! Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C] ! family: Disproportionation CH2OH(33)+C2H5(32)=CH2O(20)+C2H6(31) 2.410000e+12 0.000 0.000 | |||||||||||||||||||
| 951. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00 G298 (kcal/mol) = -77.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH2O(20)+C2H6(31) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 965. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.57
S298 (cal/mol*K) = 2.55 G298 (kcal/mol) = -7.33 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_Ext-1C-R_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+CH2CHO(35)=HCO(17)+CH3CHO(36) 1.097358e-01 4.324 5.867 | |||||||||||||||||||
| 981. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.80
S298 (cal/mol*K) = -4.84 G298 (kcal/mol) = -63.35 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+CH2CHO(35)=CH2O(20)+CH3CHO(36) 1.810000e+13 -0.000 0.000 | |||||||||||||||||||
| 982. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -57.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_Ext-4CNS-R CH2OH(33)+CH3CO(34)=CH2O(20)+CH3CHO(36) 2.891630e+13 -0.373 0.730 | |||||||||||||||||||
| 983. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.88
S298 (cal/mol*K) = -2.48 G298 (kcal/mol) = -73.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH2CHO(35)=CH2O(20)+CH3CHO(36) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 984. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -4.54 G298 (kcal/mol) = -67.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3CO(34)=CH2O(20)+CH3CHO(36) 7.230000e+13 0.000 0.301 | |||||||||||||||||||
| 1012. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -10.78 G298 (kcal/mol) = -94.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS ! Multiplied by reaction path degeneracy 2.0 C2H(22)+C2H3(29)=C2H2(23)+C2H2(23) 7.220000e+12 -0.000 0.000 | |||||||||||||||||||
| 1013. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.40
S298 (cal/mol*K) = -6.30 G298 (kcal/mol) = -67.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+C2H3(29)=CH3OH(26)+C2H2(23) 2.495280e+07 1.910 0.000 | |||||||||||||||||||
| 1014. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -8.67 G298 (kcal/mol) = -57.74 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H2(23); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+C2H3(29)=CH3OH(26)+C2H2(23) 5.780000e+12 0.000 0.000 | |||||||||||||||||||
| 1019. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.38
S298 (cal/mol*K) = -6.78 G298 (kcal/mol) = -88.35 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H(22)+CH3CO(34)=C2H2(23)+CH2CO(28) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1020. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.89
S298 (cal/mol*K) = -4.72 G298 (kcal/mol) = -94.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O C2H(22)+CH2CHO(35)=C2H2(23)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1021. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -6.62 G298 (kcal/mol) = -68.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+C2H3(29)=C2H2(23)+CH2CO(28) 2.768720e+13 -0.304 0.000 | |||||||||||||||||||
| 1024. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -8.61 G298 (kcal/mol) = -94.72 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H4(30); C2H5(32), C2H2(23); ! Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS] ! family: Disproportionation C2H(22)+C2H5(32)=C2H2(23)+C2H4(30) 1.083000e+13 0.000 0.000 | |||||||||||||||||||
| 1025. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.68
S298 (cal/mol*K) = -11.25 G298 (kcal/mol) = -71.33 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C2H3(29)=C2H2(23)+C2H4(30) 2.768720e+13 -0.304 0.000 | |||||||||||||||||||
| 1026. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.99
S298 (cal/mol*K) = -11.12 G298 (kcal/mol) = -61.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C2H5(32)=C2H2(23)+C2H6(31) 1.714596e+13 -0.225 0.000 | |||||||||||||||||||
| 1029. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = 0.33 G298 (kcal/mol) = -32.68 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); C2H6(31), C2H5(32); ! Matched reaction 317 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_Sp-5R!H#1C] ! family: H_Abstraction C2H(22)+C2H6(31)=C2H2(23)+C2H5(32) 3.612000e+12 0.000 0.000 | |||||||||||||||||||
| 1035. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.11
S298 (cal/mol*K) = -6.60 G298 (kcal/mol) = -57.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+CH2CHO(35)=C2H2(23)+CH3CHO(36) 1.714596e+13 -0.225 0.000 | |||||||||||||||||||
| 1036. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.60
S298 (cal/mol*K) = -8.66 G298 (kcal/mol) = -51.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+CH3CO(34)=C2H2(23)+CH3CHO(36) 5.780000e+12 0.000 0.326 | |||||||||||||||||||
| 1045. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -2.36 G298 (kcal/mol) = -66.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); C2H3(29), C2H2(23); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C ! Multiplied by reaction path degeneracy 2.0 O(9)+C2H3(29)=OH(2)+C2H2(23) 1.104502e+10 1.067 0.521 | |||||||||||||||||||
| 1047. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.17
S298 (cal/mol*K) = 8.69 G298 (kcal/mol) = 81.58 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H2(23), C2H(22); O2(4), HO2(13); ! Matched reaction 345 C2H2-2 + O2 <=> HO2-3 + C2H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_Sp-4R!H#1R_N-4R!H->N_3BrClHINOS->O_Ext-3O-R_N-5R!H->C] ! family: H_Abstraction ! Ea raised from 311.8 to 350.6 kJ/mol to match endothermicity of reaction. O2(4)+C2H2(23)=HO2(13)+C2H(22) 2.420000e+13 0.000 83.804 | |||||||||||||||||||
| 1054. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.21
S298 (cal/mol*K) = -2.30 G298 (kcal/mol) = -61.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3CO(34)=CH3OH(26)+CH2CO(28) 3.735390e+17 -1.636 1.378 | |||||||||||||||||||
| 1055. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.72
S298 (cal/mol*K) = -0.24 G298 (kcal/mol) = -67.65 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CH3O(27)+CH2CHO(35)=CH3OH(26)+CH2CO(28) 1.087740e+10 0.590 0.000 | |||||||||||||||||||
| 1057. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.13
S298 (cal/mol*K) = -4.67 G298 (kcal/mol) = -51.74 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+CH3CO(34)=CH3OH(26)+CH2CO(28) 9.999990e+11 0.000 0.173 | |||||||||||||||||||
| 1058. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.64
S298 (cal/mol*K) = -2.60 G298 (kcal/mol) = -57.86 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2OH(33)+CH2CHO(35)=CH3OH(26)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1061. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.12
S298 (cal/mol*K) = -4.13 G298 (kcal/mol) = -67.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH3OH(26)+C2H4(30) 4.599120e+07 1.910 0.000 | |||||||||||||||||||
| 1062. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -6.49 G298 (kcal/mol) = -58.10 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); CH2OH(33), CH3OH(26); ! Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C] ! family: Disproportionation CH2OH(33)+C2H5(32)=CH3OH(26)+C2H4(30) 8.670000e+12 0.000 0.000 | |||||||||||||||||||
| 1063. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -4.81 G298 (kcal/mol) = 5.84 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH3O(27); C2H5(32), C2H6(31); ! Matched reaction 383 CH4O-2 + C2H5-2 <=> C2H6-2 + CH3O-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-1O-R_5R!H->C] ! family: H_Abstraction CH3OH(26)+C2H5(32)=CH3O(27)+C2H6(31) 1.440000e+01 3.100 8.940 | |||||||||||||||||||
| 1076. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = -4.21 G298 (kcal/mol) = -54.74 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); HO2(13), O2(4); ! Matched reaction 195 CH3O-3 + HO2-4 <=> CH4O-3 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_N-3BrHNO->Br_N-1NO->N_3HNO->O_3O-u1_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH3O(27)=O2(4)+CH3OH(26) 1.400000e+11 0.000 0.000 | |||||||||||||||||||
| 1099. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -2.62 G298 (kcal/mol) = -62.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+CH3CO(34)=CH2CO(28)+CH2CO(28) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1100. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.88
S298 (cal/mol*K) = -0.56 G298 (kcal/mol) = -68.72 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCCO(21)+CH2CHO(35)=CH2CO(28)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1109. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.29
S298 (cal/mol*K) = -4.45 G298 (kcal/mol) = -68.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), C2H4(30); C2H5(32), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+C2H5(32)=CH2CO(28)+C2H4(30) 4.560000e+14 -0.700 0.000 | |||||||||||||||||||
| 1111. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -7.25 G298 (kcal/mol) = -65.32 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+CH3CO(34)=CH2CO(28)+C2H4(30) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1112. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.99
S298 (cal/mol*K) = -5.19 G298 (kcal/mol) = -71.45 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O C2H3(29)+CH2CHO(35)=CH2CO(28)+C2H4(30) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1115. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -7.12 G298 (kcal/mol) = -55.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C2H5(32)=CH2CO(28)+C2H6(31) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1116. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.31
S298 (cal/mol*K) = -5.05 G298 (kcal/mol) = -61.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+C2H5(32)=CH2CO(28)+C2H6(31) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1123. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = 4.49 G298 (kcal/mol) = -6.91 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 HCCO(21)+C2H6(31)=CH2CO(28)+C2H5(32) 1.676058e-03 4.593 4.863 | |||||||||||||||||||
| 1140. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -2.60 G298 (kcal/mol) = -51.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.999990e+11 0.000 0.231 DUPLICATE | |||||||||||||||||||
| 1141. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.41
S298 (cal/mol*K) = -4.66 G298 (kcal/mol) = -45.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.999990e+11 0.000 0.614 | |||||||||||||||||||
| 1142. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.43
S298 (cal/mol*K) = -0.54 G298 (kcal/mol) = -57.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+CH2CHO(35)=CH2CO(28)+CH3CHO(36) 1.932200e+10 0.617 0.000 | |||||||||||||||||||
| 1143. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -2.60 G298 (kcal/mol) = -51.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.661000e+09 0.617 0.000 DUPLICATE | |||||||||||||||||||
| 1172. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = 3.71 G298 (kcal/mol) = -66.47 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R O(9)+CH2CHO(35)=OH(2)+CH2CO(28) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 1176. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -3.65 G298 (kcal/mol) = -66.44 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH3(19), CH4(3); ! Estimated from node Root_4R->C_N-2R!H->C CH3(19)+CH2CHO(35)=CH4(3)+CH2CO(28) 2.016750e+07 1.538 0.323 | |||||||||||||||||||
| 1177. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.16
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -55.81 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+HCCO(21)=O2(4)+CH2CO(28) 8.530620e+19 -2.536 0.000 | |||||||||||||||||||
| 1205. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.08 G298 (kcal/mol) = -71.69 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); C2H5(32), C2H4(30); ! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS] ! family: Disproportionation C2H3(29)+C2H5(32)=C2H4(30)+C2H4(30) 4.560000e+14 -0.700 0.000 | |||||||||||||||||||
| 1206. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94 G298 (kcal/mol) = -62.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H5(32), C2H4(30); ! Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] ! family: Disproportionation C2H5(32)+C2H5(32)=C2H4(30)+C2H6(31) 6.900000e+13 -0.350 0.000 | |||||||||||||||||||
| 1209. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -0.14 G298 (kcal/mol) = -9.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); C2H6(31), C2H5(32); ! Matched reaction 765 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N- ! Sp-5R!H#1C_Sp-5R!H=1C_5R!H->C] ! family: H_Abstraction C2H3(29)+C2H6(31)=C2H4(30)+C2H5(32) 1.080000e-03 4.550 3.500 | |||||||||||||||||||
| 1216. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.57
S298 (cal/mol*K) = -4.65 G298 (kcal/mol) = -14.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+CH3CHO(36)=CH2CHO(35)+C2H4(30) 4.087830e+05 2.227 10.466 | |||||||||||||||||||
| 1226. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.83
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = -57.51 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+C2H5(32)=C2H4(30)+CH3CHO(36) 1.142259e+14 -0.413 0.000 | |||||||||||||||||||
| 1227. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.32
S298 (cal/mol*K) = -6.49 G298 (kcal/mol) = -51.39 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C2H5(32)=C2H4(30)+CH3CHO(36) 8.670000e+12 0.000 0.343 | |||||||||||||||||||
| 1239. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -81.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H5(32), C2H4(30); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] ! family: Disproportionation OH(2)+C2H5(32)=H2O(5)+C2H4(30) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 1242. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -4.52 G298 (kcal/mol) = -4.54 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_N-Sp-6R!H#5CCCClClClFFFOOOSSS ! Multiplied by reaction path degeneracy 3.0 CH3CHO(36)+C2H5(32)=CH2CHO(35)+C2H6(31) 4.578570e-17 8.387 0.023 | |||||||||||||||||||
| 1253. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 11.39
S298 (cal/mol*K) = 2.45 G298 (kcal/mol) = 10.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CO(34), CH3CHO(36); C2H6(31), C2H5(32); ! Matched reaction 320 C2H3O-3 + C2H6 <=> C2H4O-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N- ! Sp-5R!H#1C_Sp-5R!H=1C_N-5R!H->C_Ext-1C-R_5OS->O] ! family: H_Abstraction CH3CO(34)+C2H6(31)=CH3CHO(36)+C2H5(32) 1.812000e+04 2.750 41.233 | |||||||||||||||||||
| 1306. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.89
S298 (cal/mol*K) = -0.10 G298 (kcal/mol) = -23.86 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH3CHO(36), CH2CHO(35); ! Matched reaction 233 C2H4O-2 + HO <=> C2H3O-2 + H2O in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5C ! lFO->F_N-Sp-5ClO-4C] ! family: H_Abstraction OH(2)+CH3CHO(36)=H2O(5)+CH2CHO(35) 8.500000e+13 0.000 5.313 | |||||||||||||||||||
| 1358. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 65.49
S298 (cal/mol*K) = 27.69 G298 (kcal/mol) = 57.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: HO2(13), O(9); HO2(13), OH(2); HO2(13)(+M)=O(9)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.653e+01 1.999e+00 -3.783e-04 -2.099e-04 / CHEB/ 2.091e+01 2.107e-04 1.466e-04 8.135e-05 / CHEB/ -6.374e-02 6.206e-05 4.319e-05 2.397e-05 / CHEB/ -4.695e-02 9.245e-06 6.435e-06 3.574e-06 / CHEB/ -1.864e-02 -5.441e-06 -3.784e-06 -2.098e-06 / CHEB/ -1.252e-02 1.042e-06 7.255e-07 4.029e-07 / | |||||||||||||||||||
| 1471. | + ![]() |
⇔ | ![]() |
PDepNetwork #37 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69 G298 (kcal/mol) = -42.70 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #37 ! Flux pairs: O2(4), HO2(13); H(8), HO2(13); O2(4)+H(8)(+M)=HO2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.174e+01 1.609e+00 -1.119e-01 -1.418e-02 / CHEB/ -8.281e-01 2.602e-01 6.858e-02 3.714e-03 / CHEB/ -2.562e-01 2.083e-02 1.136e-02 2.608e-03 / CHEB/ -9.026e-02 7.845e-03 -6.898e-04 4.618e-04 / CHEB/ -2.943e-02 1.678e-03 -9.056e-04 -6.166e-05 / CHEB/ -1.173e-02 -1.831e-03 7.629e-04 1.333e-05 / | |||||||||||||||||||
| 1360. | ![]() |
⇔ | + ![]() |
PDepNetwork #6 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 50.20
S298 (cal/mol*K) = 31.86 G298 (kcal/mol) = 40.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #6 ! Flux pairs: H2O2(14), OH(2); H2O2(14), OH(2); H2O2(14)(+M)=OH(2)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.950e+00 1.583e+00 -1.707e-01 -2.720e-02 / CHEB/ 1.474e+01 3.475e-01 1.220e-01 6.669e-03 / CHEB/ -3.822e-01 1.656e-02 2.009e-02 1.053e-02 / CHEB/ -1.866e-01 1.214e-02 3.888e-03 5.979e-04 / CHEB/ -5.494e-02 -1.384e-02 -3.058e-03 9.147e-04 / CHEB/ -5.001e-02 1.490e-02 2.930e-03 -1.116e-03 / | |||||||||||||||||||
| 1448. | + ![]() |
⇔ | ![]() |
PDepNetwork #26 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -26.12 G298 (kcal/mol) = -79.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #26 ! Flux pairs: H(8), H2O2(14); HO2(13), H2O2(14); H(8)+HO2(13)(+M)=H2O2(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.533e+00 2.000e+00 -2.001e-04 -1.110e-04 / CHEB/ -2.455e-01 2.991e-04 2.081e-04 1.155e-04 / CHEB/ -8.043e-02 -5.522e-05 -3.841e-05 -2.130e-05 / CHEB/ -9.583e-02 5.238e-05 3.644e-05 2.021e-05 / CHEB/ 1.108e-02 -5.567e-05 -3.873e-05 -2.149e-05 / CHEB/ -5.706e-02 5.622e-05 3.911e-05 2.170e-05 / | |||||||||||||||||||
| 1363. | ![]() |
⇔ | + ![]() |
PDepNetwork #8 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.60
S298 (cal/mol*K) = 27.69 G298 (kcal/mol) = 102.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #8 ! Flux pairs: CH3(19), H(8); CH3(19), CH2(T)(18); CH3(19)(+M)=H(8)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.062e+01 1.142e+00 -1.443e-01 -1.574e-02 / CHEB/ 3.455e+01 4.877e-01 4.179e-02 -6.869e-03 / CHEB/ -3.005e-01 7.798e-02 2.285e-02 6.334e-03 / CHEB/ -1.494e-01 1.680e-02 6.179e-03 1.924e-03 / CHEB/ -7.119e-02 5.404e-03 1.750e-03 4.394e-04 / CHEB/ -3.196e-02 1.161e-03 9.395e-05 2.204e-04 / | |||||||||||||||||||
| 1364. | ![]() |
⇔ | + ![]() |
PDepNetwork #9 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15 G298 (kcal/mol) = -8.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #9 ! Flux pairs: CH2O(20), H2(10); CH2O(20), CO(15); CH2O(20)(+M)=H2(10)+CO(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.642e+01 7.864e-01 -2.619e-01 3.721e-02 / CHEB/ 2.257e+01 4.162e-01 9.375e-03 -4.545e-02 / CHEB/ -2.888e-01 1.911e-01 2.549e-02 -1.725e-02 / CHEB/ -1.637e-01 8.924e-02 1.219e-02 -4.461e-03 / CHEB/ -4.883e-02 -1.664e-02 2.072e-02 3.112e-03 / CHEB/ -4.317e-02 1.616e-02 -2.054e-03 9.262e-04 / | |||||||||||||||||||
| 1365. | ![]() |
⇔ | + ![]() |
PDepNetwork #9 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 88.30
S298 (cal/mol*K) = 28.74 G298 (kcal/mol) = 79.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #9 ! Flux pairs: CH2O(20), H(8); CH2O(20), HCO(17); CH2O(20)(+M)=H(8)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.201e+01 1.757e+00 -1.350e-01 -4.708e-02 / CHEB/ 2.733e+01 1.814e-01 9.253e-02 2.453e-02 / CHEB/ -3.221e-01 2.029e-02 1.525e-02 8.678e-03 / CHEB/ -1.779e-01 1.094e-02 5.503e-03 1.603e-03 / CHEB/ -6.408e-02 -9.475e-03 -2.943e-03 9.690e-04 / CHEB/ -3.957e-02 5.510e-03 1.794e-03 -3.879e-04 / | |||||||||||||||||||
| 1366. | ![]() |
⇔ | + ![]() |
PDepNetwork #10 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 152.72
S298 (cal/mol*K) = 30.58 G298 (kcal/mol) = 143.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #10 ! Flux pairs: HCCO(21), O(9); HCCO(21), C2H(22); HCCO(21)(+M)=O(9)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.074e+01 1.974e+00 -1.804e-02 -9.734e-03 / CHEB/ 4.858e+01 2.258e-02 1.535e-02 8.182e-03 / CHEB/ -1.695e-01 1.858e-03 1.341e-03 7.882e-04 / CHEB/ -9.207e-02 -1.203e-04 -7.064e-05 -2.723e-05 / CHEB/ -4.230e-02 -1.685e-04 -1.155e-04 -6.252e-05 / CHEB/ -1.886e-02 -8.864e-05 -6.168e-05 -3.423e-05 / | |||||||||||||||||||
| 1371. | ![]() |
⇔ | + ![]() |
PDepNetwork #12 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 133.33
S298 (cal/mol*K) = 30.38 G298 (kcal/mol) = 124.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #12 ! Flux pairs: C2H2(23), H(8); C2H2(23), C2H(22); C2H2(23)(+M)=H(8)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.895e+01 8.900e-01 -1.706e-01 7.262e-03 / CHEB/ 4.181e+01 6.039e-01 2.771e-02 -2.408e-02 / CHEB/ -3.680e-01 1.286e-01 4.115e-02 1.730e-03 / CHEB/ -1.752e-01 2.163e-02 1.154e-02 3.531e-03 / CHEB/ -7.938e-02 5.317e-03 1.581e-03 6.680e-04 / CHEB/ -3.508e-02 3.314e-04 5.354e-04 5.735e-05 / | |||||||||||||||||||
| 1372. | ![]() |
⇔ | + ![]() |
PDepNetwork #13 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 91.96
S298 (cal/mol*K) = 25.97 G298 (kcal/mol) = 84.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #13 ! Flux pairs: CH2(S)(25), H(8); CH2(S)(25), CH(7); CH2(S)(25)(+M)=H(8)+CH(7)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.503e+01 1.746e+00 -1.174e-01 -2.516e-02 / CHEB/ 2.885e+01 1.594e-01 7.199e-02 1.320e-02 / CHEB/ -2.074e-01 1.369e-02 7.603e-03 2.594e-03 / CHEB/ -9.780e-02 6.855e-03 2.159e-03 -6.245e-05 / CHEB/ -4.279e-02 1.317e-03 4.139e-04 1.182e-04 / CHEB/ -1.281e-02 -5.383e-03 -4.730e-04 1.024e-03 / | |||||||||||||||||||
| 1373. | ![]() |
⇔ | + ![]() |
PDepNetwork #14 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 92.79
S298 (cal/mol*K) = 32.77 G298 (kcal/mol) = 83.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H2O(5); CH3OH(26), CH2(S)(25); CH3OH(26)(+M)=H2O(5)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.244e+01 6.490e-01 -1.595e-01 2.118e-02 / CHEB/ 2.817e+01 7.229e-01 -6.324e-02 -2.885e-02 / CHEB/ -4.965e-01 2.616e-01 4.594e-02 -2.173e-02 / CHEB/ -2.732e-01 6.664e-02 4.005e-02 -8.001e-04 / CHEB/ -1.302e-01 1.056e-02 1.557e-02 5.103e-03 / CHEB/ -5.965e-02 -1.420e-03 3.210e-03 3.072e-03 / | |||||||||||||||||||
| 9518. | + ![]() |
⇔ | ![]() |
PDepNetwork #727 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.97
S298 (cal/mol*K) = -32.81 G298 (kcal/mol) = -82.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #727 ! Flux pairs: OH(2), CH3OH(26); CH3(19), CH3OH(26); OH(2)+CH3(19)(+M)=CH3OH(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.323e+01 5.409e-01 -1.143e-01 1.174e-02 / CHEB/ -8.098e-01 7.074e-01 -7.442e-02 -1.654e-02 / CHEB/ -4.485e-01 2.927e-01 2.882e-02 -1.742e-02 / CHEB/ -2.232e-01 8.481e-02 3.546e-02 -1.679e-03 / CHEB/ -1.070e-01 1.564e-02 1.589e-02 4.325e-03 / CHEB/ -5.032e-02 -7.420e-04 3.630e-03 2.936e-03 / | |||||||||||||||||||
| 1375. | ![]() |
⇔ | + ![]() |
PDepNetwork #14 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.16
S298 (cal/mol*K) = 25.90 G298 (kcal/mol) = 97.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H(8); CH3OH(26), CH3O(27); CH3OH(26)(+M)=H(8)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.981e+01 1.578e+00 -1.991e-01 -4.289e-02 / CHEB/ 3.297e+01 3.837e-01 1.591e-01 1.475e-02 / CHEB/ -3.618e-01 6.254e-02 4.484e-02 2.153e-02 / CHEB/ -1.865e-01 -1.701e-02 -7.870e-04 7.236e-03 / CHEB/ -8.848e-02 -1.192e-02 -6.470e-03 -1.287e-03 / CHEB/ -3.876e-02 -4.296e-03 -3.404e-03 -1.997e-03 / | |||||||||||||||||||
| 1376. | ![]() |
⇔ | + ![]() |
PDepNetwork #14 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 96.08
S298 (cal/mol*K) = 28.26 G298 (kcal/mol) = 87.66 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H(8); CH3OH(26), CH2OH(33); CH3OH(26)(+M)=H(8)+CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.508e+01 1.171e+00 -2.322e-01 5.512e-03 / CHEB/ 3.008e+01 6.927e-01 1.158e-01 -4.879e-02 / CHEB/ -4.022e-01 1.452e-01 8.661e-02 1.283e-02 / CHEB/ -2.244e-01 -9.997e-03 2.260e-02 1.779e-02 / CHEB/ -1.085e-01 -1.850e-02 -4.206e-03 5.655e-03 / CHEB/ -4.801e-02 -9.366e-03 -5.760e-03 -5.912e-04 / | |||||||||||||||||||
| 10214. | + ![]() |
⇔ | ![]() |
PDepNetwork #770 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87 G298 (kcal/mol) = -81.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #770 ! Flux pairs: O(9), CH3O(27); CH3(19), CH3O(27); O(9)+CH3(19)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.765e+00 1.999e+00 -4.279e-04 -2.367e-04 / CHEB/ 3.181e-03 5.232e-04 3.629e-04 2.003e-04 / CHEB/ -2.331e-02 2.789e-05 1.960e-05 1.106e-05 / CHEB/ 2.193e-02 -2.885e-05 -2.000e-05 -1.103e-05 / CHEB/ 3.321e-02 -1.685e-05 -1.173e-05 -6.515e-06 / CHEB/ 2.663e-02 -6.976e-06 -4.860e-06 -2.703e-06 / | |||||||||||||||||||
| 1451. | + ![]() |
⇔ | ![]() |
PDepNetwork #29 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71 G298 (kcal/mol) = -13.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #29 ! Flux pairs: H(8), CH3O(27); CH2O(20), CH3O(27); H(8)+CH2O(20)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.001e+01 1.467e+00 -2.085e-01 -2.567e-02 / CHEB/ 5.835e-01 4.192e-01 1.385e-01 -1.014e-03 / CHEB/ -3.163e-01 6.977e-02 4.134e-02 1.354e-02 / CHEB/ -1.041e-01 -3.944e-03 3.446e-03 4.347e-03 / CHEB/ -1.585e-02 -9.882e-03 -3.598e-03 5.924e-05 / CHEB/ 1.078e-02 -4.772e-03 -2.382e-03 -5.639e-04 / | |||||||||||||||||||
| 1380. | ![]() |
⇔ | ![]() |
PDepNetwork #15 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36 G298 (kcal/mol) = -9.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #15 ! Flux pairs: CH3O(27), CH2OH(33); CH3O(27)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.447e-01 1.813e+00 -2.103e-01 -2.500e-02 / CHEB/ 7.059e+00 6.693e-01 9.650e-02 2.115e-02 / CHEB/ -4.858e-01 1.805e-01 1.697e-02 1.212e-02 / CHEB/ -2.146e-01 4.810e-02 2.889e-03 -1.304e-03 / CHEB/ -6.945e-02 9.665e-03 2.813e-03 -1.797e-03 / CHEB/ -1.367e-02 -3.244e-04 2.271e-03 -3.055e-04 / | |||||||||||||||||||
| 1381. | ![]() |
⇔ | + ![]() |
PDepNetwork #16 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.33
S298 (cal/mol*K) = 26.22 G298 (kcal/mol) = 98.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #16 ! Flux pairs: CH2CO(28), H(8); CH2CO(28), HCCO(21); CH2CO(28)(+M)=H(8)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.174e+01 1.921e+00 -5.216e-02 -2.612e-02 / CHEB/ 3.162e+01 7.607e-02 4.895e-02 2.359e-02 / CHEB/ -4.907e-01 5.252e-03 4.311e-03 2.969e-03 / CHEB/ -9.333e-02 -1.916e-03 -1.182e-03 -5.156e-04 / CHEB/ 2.188e-02 -2.869e-03 -1.889e-03 -9.510e-04 / CHEB/ 2.837e-02 -1.766e-04 -1.793e-04 -1.499e-04 / | |||||||||||||||||||
| 17345. | + ![]() |
⇔ | ![]() |
PDepNetwork #1278 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.76
S298 (cal/mol*K) = -19.59 G298 (kcal/mol) = -29.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1278 ! Flux pairs: H(8), C2H3(29); C2H2(23), C2H3(29); H(8)+C2H2(23)(+M)=C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.157e+01 7.902e-01 -1.243e-01 7.920e-03 / CHEB/ 1.452e-01 7.615e-01 6.027e-03 -2.184e-02 / CHEB/ -4.144e-01 2.044e-01 4.761e-02 -6.299e-04 / CHEB/ -1.881e-01 2.931e-02 1.646e-02 4.813e-03 / CHEB/ -7.017e-02 -3.905e-03 1.224e-03 1.440e-03 / CHEB/ -2.009e-02 -5.290e-03 -1.193e-03 -1.727e-04 / | |||||||||||||||||||
| 1387. | ![]() |
⇔ | + ![]() |
PDepNetwork #18 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.44
S298 (cal/mol*K) = 30.85 G298 (kcal/mol) = 101.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #18 ! Flux pairs: C2H4(30), H(8); C2H4(30), C2H3(29); C2H4(30)(+M)=H(8)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.043e+01 1.762e+00 -1.423e-01 -5.855e-02 / CHEB/ 3.506e+01 7.195e-02 4.182e-02 1.602e-02 / CHEB/ -2.352e-01 5.280e-02 2.969e-02 1.048e-02 / CHEB/ -1.666e-01 2.161e-02 1.254e-02 4.835e-03 / CHEB/ -9.132e-02 6.645e-03 4.158e-03 1.906e-03 / CHEB/ -4.609e-02 1.322e-03 9.997e-04 6.137e-04 / | |||||||||||||||||||
| 37059. | + ![]() |
⇔ | ![]() |
PDepNetwork #2548 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -104.77
S298 (cal/mol*K) = -34.89 G298 (kcal/mol) = -94.37 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2548 ! Flux pairs: CH2(S)(25), C2H6(31); CH4(3), C2H6(31); CH2(S)(25)+CH4(3)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.005e+00 1.430e+00 -2.389e-01 -3.303e-02 / CHEB/ 2.524e+00 4.506e-01 1.501e-01 -1.011e-02 / CHEB/ -1.574e-01 9.634e-02 6.190e-02 2.097e-02 / CHEB/ -1.298e-01 1.321e-02 1.501e-02 1.138e-02 / CHEB/ -7.116e-02 -6.172e-03 -2.299e-04 3.180e-03 / CHEB/ -3.316e-02 -6.756e-03 -3.069e-03 -1.782e-04 / | |||||||||||||||||||
| 1492. | + ![]() |
⇔ | ![]() |
PDepNetwork #231 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95 G298 (kcal/mol) = -78.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #231 ! Flux pairs: CH3(19), C2H6(31); CH3(19), C2H6(31); CH3(19)+CH3(19)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.294e+01 3.471e-01 -6.997e-02 6.099e-03 / CHEB/ -7.812e-01 5.601e-01 -8.562e-02 -3.050e-03 / CHEB/ -4.878e-01 3.276e-01 -1.385e-02 -1.310e-02 / CHEB/ -2.598e-01 1.489e-01 1.800e-02 -8.442e-03 / CHEB/ -1.332e-01 5.339e-02 1.856e-02 -1.042e-03 / CHEB/ -6.537e-02 1.377e-02 1.009e-02 2.193e-03 / | |||||||||||||||||||
| 1391. | ![]() |
⇔ | + ![]() |
PDepNetwork #19 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 100.75
S298 (cal/mol*K) = 30.71 G298 (kcal/mol) = 91.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #19 ! Flux pairs: C2H6(31), H(8); C2H6(31), C2H5(32); C2H6(31)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.554e+01 1.006e+00 -2.426e-01 1.994e-02 / CHEB/ 3.136e+01 6.698e-01 6.691e-02 -5.809e-02 / CHEB/ -5.842e-01 2.116e-01 8.375e-02 -4.086e-03 / CHEB/ -3.032e-01 5.040e-02 3.882e-02 1.148e-02 / CHEB/ -1.445e-01 -8.234e-05 1.069e-02 8.553e-03 / CHEB/ -6.474e-02 -9.207e-03 -2.179e-04 3.466e-03 / | |||||||||||||||||||
| 1392. | ![]() |
⇔ | + ![]() |
PDepNetwork #20 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 100.01
S298 (cal/mol*K) = 34.93 G298 (kcal/mol) = 89.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #20 ! Flux pairs: C2H5(32), CH2(T)(18); C2H5(32), CH3(19); C2H5(32)(+M)=CH2(T)(18)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.799e+01 1.996e+00 -3.089e-03 -1.708e-03 / CHEB/ 3.154e+01 3.228e-03 2.239e-03 1.235e-03 / CHEB/ -2.160e-01 4.675e-04 3.255e-04 1.809e-04 / CHEB/ -9.007e-02 -1.487e-04 -1.028e-04 -5.646e-05 / CHEB/ -1.032e-02 -1.815e-04 -1.260e-04 -6.966e-05 / CHEB/ 1.450e-02 -8.503e-05 -5.920e-05 -3.288e-05 / | |||||||||||||||||||
| 1467. | + ![]() |
⇔ | ![]() |
PDepNetwork #34 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76 G298 (kcal/mol) = -29.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #34 ! Flux pairs: H(8), C2H5(32); C2H4(30), C2H5(32); H(8)+C2H4(30)(+M)=C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.200e+01 6.094e-01 -1.049e-01 1.013e-02 / CHEB/ 6.090e-02 7.670e-01 -4.278e-02 -1.919e-02 / CHEB/ -3.999e-01 3.055e-01 3.765e-02 -1.154e-02 / CHEB/ -2.013e-01 7.556e-02 3.006e-02 2.125e-03 / CHEB/ -7.263e-02 -7.991e-04 9.247e-03 3.993e-03 / CHEB/ -1.337e-02 -1.348e-02 -9.568e-04 1.439e-03 / | |||||||||||||||||||
| 1396. | ![]() |
⇔ | + ![]() |
PDepNetwork #21 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.49
S298 (cal/mol*K) = 32.24 G298 (kcal/mol) = 96.88 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #21 ! Flux pairs: CH2OH(33), OH(2); CH2OH(33), CH2(T)(18); CH2OH(33)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.141e+01 1.995e+00 -3.176e-03 -1.756e-03 / CHEB/ 3.375e+01 3.679e-03 2.550e-03 1.407e-03 / CHEB/ -1.709e-01 3.811e-04 2.662e-04 1.486e-04 / CHEB/ -7.703e-02 -9.339e-05 -6.442e-05 -3.523e-05 / CHEB/ -1.849e-02 -9.023e-05 -6.270e-05 -3.471e-05 / CHEB/ 3.122e-03 -5.434e-05 -3.781e-05 -2.098e-05 / | |||||||||||||||||||
| 1450. | + ![]() |
⇔ | ![]() |
PDepNetwork #29 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.08
S298 (cal/mol*K) = -21.35 G298 (kcal/mol) = -23.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #29 ! Flux pairs: H(8), CH2OH(33); CH2O(20), CH2OH(33); H(8)+CH2O(20)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.319e+00 3.393e-01 -1.702e-01 -2.239e-02 / CHEB/ 1.836e+00 1.074e+00 8.006e-02 1.010e-02 / CHEB/ -1.731e-01 2.528e-01 -2.272e-03 -9.666e-03 / CHEB/ -1.609e-01 3.651e-02 1.359e-02 8.693e-04 / CHEB/ -6.801e-02 -4.993e-04 1.132e-02 4.663e-03 / CHEB/ -1.816e-02 -5.961e-03 7.072e-04 9.766e-04 / | |||||||||||||||||||
| 1475. | + ![]() |
⇔ | ![]() |
PDepNetwork #87 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -29.65 G298 (kcal/mol) = -2.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), CH3CO(34); CH3(19), CH3CO(34); CO(15)+CH3(19)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.858e+00 1.486e+00 -1.717e-01 -1.567e-02 / CHEB/ 1.045e+00 4.956e-01 1.369e-01 -3.258e-03 / CHEB/ -2.402e-01 2.380e-02 2.958e-02 1.285e-02 / CHEB/ 1.217e-02 -2.472e-02 -3.991e-03 2.204e-03 / CHEB/ 4.411e-02 -8.145e-03 -4.375e-03 -9.523e-04 / CHEB/ 2.449e-02 2.066e-03 -1.182e-03 -7.053e-04 / | |||||||||||||||||||
| 1456. | + ![]() |
⇔ | ![]() |
PDepNetwork #32 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.95
S298 (cal/mol*K) = -23.59 G298 (kcal/mol) = -35.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #32 ! Flux pairs: H(8), CH3CO(34); CH2CO(28), CH3CO(34); H(8)+CH2CO(28)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.050e+00 1.994e+00 -2.916e-03 -1.260e-03 / CHEB/ 9.449e-01 1.246e-03 1.667e-03 1.373e-03 / CHEB/ 1.017e-01 9.703e-04 -8.060e-04 -6.044e-04 / CHEB/ 9.755e-02 1.877e-03 1.387e-04 -3.960e-04 / CHEB/ 5.942e-02 7.329e-04 4.859e-04 -9.526e-07 / CHEB/ 2.228e-02 -1.910e-04 2.623e-04 1.855e-04 / | |||||||||||||||||||
| 1412. | ![]() |
⇔ | ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 2.06 G298 (kcal/mol) = -6.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), CH3CO(34); CH2CHO(35)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.380e+00 2.345e+00 -6.054e-02 5.595e-03 / CHEB/ 1.058e+01 5.647e-01 -6.109e-02 4.809e-03 / CHEB/ -2.825e-01 2.987e-01 -1.554e-05 -7.366e-03 / CHEB/ -1.161e-01 1.061e-01 2.343e-02 -3.992e-03 / CHEB/ -3.360e-02 1.784e-02 1.604e-02 1.055e-03 / CHEB/ -9.089e-03 -6.509e-03 4.528e-03 1.897e-03 / | |||||||||||||||||||
| 1406. | ![]() |
⇔ | + ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 100.62
S298 (cal/mol*K) = 38.38 G298 (kcal/mol) = 89.18 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), HCO(17); CH2CHO(35), CH2(T)(18); CH2CHO(35)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.743e+01 1.992e+00 -5.243e-03 -2.886e-03 / CHEB/ 3.139e+01 7.521e-03 5.198e-03 2.853e-03 / CHEB/ -2.869e-01 -3.471e-04 -2.318e-04 -1.198e-04 / CHEB/ -1.000e-01 -3.354e-04 -2.330e-04 -1.290e-04 / CHEB/ -1.473e-02 -1.563e-04 -1.088e-04 -6.049e-05 / CHEB/ 1.001e-02 -3.157e-05 -2.223e-05 -1.258e-05 / | |||||||||||||||||||
| 1457. | + ![]() |
⇔ | ![]() |
PDepNetwork #32 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.44
S298 (cal/mol*K) = -25.66 G298 (kcal/mol) = -29.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #32 ! Flux pairs: H(8), CH2CHO(35); CH2CO(28), CH2CHO(35); H(8)+CH2CO(28)(+M)=CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.366e+00 9.497e-01 -2.225e-01 2.616e-02 / CHEB/ 1.631e+00 6.898e-01 4.999e-02 -5.246e-02 / CHEB/ -5.066e-01 1.947e-01 7.173e-02 -4.934e-03 / CHEB/ -1.807e-01 2.144e-02 2.827e-02 9.334e-03 / CHEB/ -5.230e-02 -1.519e-02 2.554e-03 5.348e-03 / CHEB/ -4.846e-03 -1.235e-02 -4.244e-03 8.434e-04 / | |||||||||||||||||||
| 1408. | ![]() |
⇔ | + ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 127.40
S298 (cal/mol*K) = 32.48 G298 (kcal/mol) = 117.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), O(9); CH2CHO(35), C2H3(29); CH2CHO(35)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.124e+01 1.998e+00 -1.349e-03 -7.475e-04 / CHEB/ 4.030e+01 1.974e-03 1.372e-03 7.595e-04 / CHEB/ -1.830e-01 -9.234e-05 -6.361e-05 -3.471e-05 / CHEB/ -5.753e-02 -8.516e-05 -5.926e-05 -3.288e-05 / CHEB/ -1.102e-03 -3.798e-05 -2.644e-05 -1.469e-05 / CHEB/ 1.428e-02 -6.021e-06 -4.209e-06 -2.353e-06 / | |||||||||||||||||||
| 1415. | ![]() |
⇔ | + ![]() |
PDepNetwork #24 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 28.59 G298 (kcal/mol) = -12.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), CO(15); CH3CHO(36), CH4(3); CH3CHO(36)(+M)=CO(15)+CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.949e+01 1.139e+00 -2.626e-01 4.621e-03 / CHEB/ 2.599e+01 5.518e-01 1.016e-01 -4.361e-02 / CHEB/ -6.978e-01 1.845e-01 7.169e-02 8.002e-04 / CHEB/ -3.113e-01 3.635e-02 2.917e-02 9.638e-03 / CHEB/ -1.359e-01 -1.694e-03 5.169e-03 5.379e-03 / CHEB/ -5.016e-02 -1.233e-02 -1.597e-03 2.202e-03 / | |||||||||||||||||||
| 36772. | + ![]() |
⇔ | ![]() |
PDepNetwork #2527 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.89
S298 (cal/mol*K) = -36.89 G298 (kcal/mol) = -73.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2527 ! Flux pairs: HCO(17), CH3CHO(36); CH3(19), CH3CHO(36); HCO(17)+CH3(19)(+M)=CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.230e+01 1.139e+00 -2.626e-01 4.621e-03 / CHEB/ -9.349e-01 5.518e-01 1.016e-01 -4.361e-02 / CHEB/ -5.966e-01 1.845e-01 7.169e-02 8.002e-04 / CHEB/ -2.472e-01 3.635e-02 2.917e-02 9.638e-03 / CHEB/ -1.092e-01 -1.694e-03 5.169e-03 5.379e-03 / CHEB/ -4.013e-02 -1.233e-02 -1.597e-03 2.202e-03 / | |||||||||||||||||||
| 1417. | ![]() |
⇔ | + ![]() |
PDepNetwork #24 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.87
S298 (cal/mol*K) = 26.19 G298 (kcal/mol) = 87.07 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), H(8); CH3CHO(36), CH2CHO(35); CH3CHO(36)(+M)=H(8)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.941e+01 1.703e+00 -1.590e-01 -4.999e-02 / CHEB/ 2.730e+01 2.264e-01 1.135e-01 2.836e-02 / CHEB/ -1.043e+00 6.853e-02 3.824e-02 1.351e-02 / CHEB/ -4.121e-01 -8.771e-04 3.044e-03 4.167e-03 / CHEB/ -1.665e-01 -5.476e-03 -2.400e-03 -1.467e-04 / CHEB/ -5.538e-02 -7.496e-03 -3.690e-03 -8.439e-04 / | |||||||||||||||||||
| 1418. | ![]() |
⇔ | + ![]() |
PDepNetwork #24 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 89.36
S298 (cal/mol*K) = 28.26 G298 (kcal/mol) = 80.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), H(8); CH3CHO(36), CH3CO(34); CH3CHO(36)(+M)=H(8)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.222e+01 1.366e+00 -2.414e-01 -2.187e-02 / CHEB/ 2.746e+01 4.758e-01 1.406e-01 -1.698e-02 / CHEB/ -5.385e-01 1.221e-01 6.292e-02 1.337e-02 / CHEB/ -2.641e-01 9.705e-03 1.539e-02 1.010e-02 / CHEB/ -1.150e-01 -8.433e-03 -1.027e-03 2.858e-03 / CHEB/ -4.005e-02 -1.058e-02 -3.733e-03 3.217e-04 / | |||||||||||||||||||
| 1509. | + ![]() |
⇔ | + ![]() |
PDepNetwork #433 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #433 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.638e+00 -5.334e-04 -3.712e-04 -2.060e-04 / CHEB/ 4.364e+00 1.028e-04 7.154e-05 3.969e-05 / CHEB/ 1.642e-01 -6.196e-05 -4.310e-05 -2.391e-05 / CHEB/ 8.672e-03 3.292e-05 2.290e-05 1.270e-05 / CHEB/ -2.334e-02 3.102e-05 2.159e-05 1.198e-05 / CHEB/ -2.091e-02 2.038e-05 1.418e-05 7.870e-06 / DUPLICATE | |||||||||||||||||||
| 531. | + ![]() |
⇔ | + ![]() |
Birad_R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = -0.26 G298 (kcal/mol) = -31.02 |
|||||||||||||||||||
| ! Template reaction: Birad_R_Recombination ! Flux pairs: O(9), OH(2); HO2(13), OH(2); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(9)+HO2(13)=O2(157)+OH(2) 4.377214e+10 0.920 -0.707 | |||||||||||||||||||
| 1357. | + ![]() |
⇔ | + ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = 22.54 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: O2(4), OH(2); OH(2), OH(2); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_N-2R->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+OH(2)=O2(157)+OH(2) 4.983020e+14 0.047 22.927 | |||||||||||||||||||
| 1427. | ![]() |
⇔ | + ![]() |
PDepNetwork #15 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 97.40
S298 (cal/mol*K) = 34.61 G298 (kcal/mol) = 87.09 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #15 ! Flux pairs: CH3O(27), OH(2); CH3O(27), CH2(T)(18); CH3O(27)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.897e+01 1.995e+00 -3.407e-03 -1.884e-03 / CHEB/ 3.100e+01 3.956e-03 2.744e-03 1.514e-03 / CHEB/ -1.280e-01 4.026e-04 2.812e-04 1.569e-04 / CHEB/ -4.983e-02 -1.082e-04 -7.469e-05 -4.092e-05 / CHEB/ 2.346e-03 -1.014e-04 -7.048e-05 -3.903e-05 / CHEB/ 1.471e-02 -5.927e-05 -4.125e-05 -2.289e-05 / | |||||||||||||||||||
| 10215. | + ![]() |
⇔ | ![]() |
PDepNetwork #770 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -98.69
S298 (cal/mol*K) = -26.50 G298 (kcal/mol) = -90.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #770 ! Flux pairs: O(9), CH2OH(33); CH3(19), CH2OH(33); O(9)+CH3(19)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.000e+00 1.994e+00 -4.451e-03 -2.457e-03 / CHEB/ -2.728e-01 5.482e-03 3.797e-03 2.091e-03 / CHEB/ -1.209e-01 4.977e-04 3.485e-04 1.953e-04 / CHEB/ -2.785e-02 -1.718e-04 -1.185e-04 -6.475e-05 / CHEB/ 3.243e-03 -1.381e-04 -9.600e-05 -5.316e-05 / CHEB/ 1.106e-02 -7.177e-05 -4.997e-05 -2.776e-05 / | |||||||||||||||||||
| 1430. | ![]() |
⇔ | + ![]() |
PDepNetwork #22 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.13
S298 (cal/mol*K) = 36.32 G298 (kcal/mol) = 95.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), HCO(17); CH3CO(34), CH2(T)(18); CH3CO(34)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.205e+01 1.992e+00 -5.454e-03 -3.004e-03 / CHEB/ 3.365e+01 7.830e-03 5.413e-03 2.972e-03 / CHEB/ 1.923e-03 -4.136e-04 -2.781e-04 -1.454e-04 / CHEB/ 3.967e-02 -3.750e-04 -2.606e-04 -1.443e-04 / CHEB/ 3.313e-02 -1.699e-04 -1.183e-04 -6.578e-05 / CHEB/ 1.029e-02 -3.251e-05 -2.289e-05 -1.295e-05 / | |||||||||||||||||||
| 1431. | ![]() |
⇔ | + ![]() |
PDepNetwork #22 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 132.91
S298 (cal/mol*K) = 30.42 G298 (kcal/mol) = 123.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), O(9); CH3CO(34), C2H3(29); CH3CO(34)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.550e+01 1.998e+00 -1.481e-03 -8.208e-04 / CHEB/ 4.250e+01 2.132e-03 1.482e-03 8.204e-04 / CHEB/ 8.331e-02 -1.272e-04 -8.787e-05 -4.817e-05 / CHEB/ 7.394e-02 -1.056e-04 -7.346e-05 -4.077e-05 / CHEB/ 4.316e-02 -4.608e-05 -3.209e-05 -1.782e-05 / CHEB/ 1.291e-02 -8.243e-06 -5.755e-06 -3.211e-06 / | |||||||||||||||||||
| 1436. | ![]() |
⇔ | + ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 31.71 G298 (kcal/mol) = -3.75 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), CO(15); CH2CHO(35), CH3(19); CH2CHO(35)(+M)=CO(15)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.842e+00 4.139e-01 -6.252e-02 5.341e-03 / CHEB/ 1.105e+01 6.656e-01 -5.725e-02 2.633e-03 / CHEB/ -3.015e-01 3.401e-01 1.014e-02 -8.912e-03 / CHEB/ -2.061e-01 1.115e-01 2.980e-02 -3.531e-03 / CHEB/ -9.101e-02 1.381e-02 1.647e-02 1.848e-03 / CHEB/ -2.729e-02 -8.819e-03 2.650e-03 1.844e-03 / | |||||||||||||||||||
| 1459. | + ![]() |
⇔ | + ![]() |
PDepNetwork #32 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 63.18
S298 (cal/mol*K) = 12.73 G298 (kcal/mol) = 59.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #32 ! Flux pairs: CH2CO(28), HCO(17); H(8), CH2(T)(18); H(8)+CH2CO(28)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.863e+00 -7.446e-03 -5.156e-03 -2.838e-03 / CHEB/ 2.012e+01 7.564e-03 5.228e-03 2.870e-03 / CHEB/ -1.187e-01 -3.468e-04 -2.316e-04 -1.196e-04 / CHEB/ -5.097e-02 -3.352e-04 -2.330e-04 -1.290e-04 / CHEB/ -2.004e-02 -1.496e-04 -1.042e-04 -5.795e-05 / CHEB/ -8.654e-03 -2.299e-05 -1.627e-05 -9.279e-06 / | |||||||||||||||||||
| 1478. | + ![]() |
⇔ | + ![]() |
PDepNetwork #87 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.92
S298 (cal/mol*K) = 6.67 G298 (kcal/mol) = 92.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), HCO(17); CH3(19), CH2(T)(18); CO(15)+CH3(19)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.474e+01 -7.827e-03 -5.421e-03 -2.986e-03 / CHEB/ 3.066e+01 7.848e-03 5.426e-03 2.980e-03 / CHEB/ 5.490e-02 -4.109e-04 -2.762e-04 -1.444e-04 / CHEB/ 1.351e-02 -3.732e-04 -2.594e-04 -1.436e-04 / CHEB/ 1.743e-03 -1.664e-04 -1.159e-04 -6.443e-05 / CHEB/ -1.153e-03 -2.876e-05 -2.028e-05 -1.150e-05 / | |||||||||||||||||||
| 1479. | + ![]() |
⇔ | + ![]() |
PDepNetwork #87 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 121.70
S298 (cal/mol*K) = 0.77 G298 (kcal/mol) = 121.47 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), C2H3(29); CH3(19), O(9); CO(15)+CH3(19)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.799e+01 -2.122e-03 -1.475e-03 -8.174e-04 / CHEB/ 3.950e+01 2.136e-03 1.485e-03 8.221e-04 / CHEB/ 1.307e-01 -1.265e-04 -8.736e-05 -4.789e-05 / CHEB/ 4.504e-02 -1.050e-04 -7.309e-05 -4.056e-05 / CHEB/ 1.055e-02 -4.525e-05 -3.151e-05 -1.750e-05 / CHEB/ 1.149e-03 -7.452e-06 -5.204e-06 -2.906e-06 / | |||||||||||||||||||
| 1488. | + ![]() |
⇔ | + ![]() |
PDepNetwork #126 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 99.27
S298 (cal/mol*K) = -2.40 G298 (kcal/mol) = 99.99 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #126 ! Flux pairs: CO(15), CH2CHO(35); CH4(3), H(8); CO(15)+CH4(3)(+M)=H(8)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.178e+01 -2.279e-01 -1.249e-01 -4.203e-02 / CHEB/ 3.022e+01 2.248e-01 1.182e-01 3.505e-02 / CHEB/ -3.552e-01 3.090e-02 2.048e-02 1.028e-02 / CHEB/ -1.441e-01 -1.965e-02 -8.369e-03 -5.592e-04 / CHEB/ -6.303e-02 -8.008e-03 -5.065e-03 -2.249e-03 / CHEB/ -3.106e-02 -4.238e-03 -2.630e-03 -1.194e-03 / | |||||||||||||||||||
| 1489. | + ![]() |
⇔ | + ![]() |
PDepNetwork #126 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.76
S298 (cal/mol*K) = -0.34 G298 (kcal/mol) = 93.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #126 ! Flux pairs: CO(15), CH3CO(34); CH4(3), H(8); CO(15)+CH4(3)(+M)=H(8)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.545e+01 -4.650e-01 -1.913e-01 -2.692e-02 / CHEB/ 3.074e+01 4.682e-01 1.694e-01 5.852e-03 / CHEB/ 1.964e-01 4.450e-02 3.958e-02 1.985e-02 / CHEB/ 1.018e-02 -3.169e-02 -7.340e-03 4.844e-03 / CHEB/ -6.093e-03 -1.603e-02 -9.121e-03 -2.354e-03 / CHEB/ -1.050e-02 -6.321e-03 -4.184e-03 -1.955e-03 / | |||||||||||||||||||
| 4246. | + ![]() |
⇔ | ![]() |
PDepNetwork #507 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.80
S298 (cal/mol*K) = -34.48 G298 (kcal/mol) = -22.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #507 ! Flux pairs: HBR(92), 2-BTP(1); CF3CCH(84), 2-BTP(1); HBR(92)+CF3CCH(84)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.766e+00 1.205e-01 -3.121e-02 3.304e-03 / CHEB/ 1.628e+01 2.268e-01 -5.743e-02 5.467e-03 / CHEB/ -1.651e-01 1.890e-01 -4.434e-02 2.610e-03 / CHEB/ -1.255e-01 1.387e-01 -2.772e-02 -6.430e-04 / CHEB/ -8.499e-02 8.864e-02 -1.253e-02 -3.014e-03 / CHEB/ -5.092e-02 4.845e-02 -2.144e-03 -3.879e-03 / | |||||||||||||||||||
| 1446. | ![]() |
⇔ | + ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = 29.37 G298 (kcal/mol) = -50.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), HBR(92); S(132), CF3CCH(84); S(132)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.320e+00 2.806e-01 -6.651e-02 -7.007e-03 / CHEB/ 5.365e+00 5.397e-01 -8.765e-02 -1.622e-03 / CHEB/ 2.355e-01 3.980e-01 -4.011e-02 -2.984e-03 / CHEB/ -1.556e-01 2.220e-01 -5.618e-03 -7.686e-03 / CHEB/ -8.456e-02 8.593e-02 1.051e-02 -8.724e-03 / CHEB/ -4.195e-02 1.659e-02 1.487e-02 -5.144e-03 / | |||||||||||||||||||
| 1501. | ![]() |
⇔ | ![]() |
PDepNetwork #430 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #430 ! Flux pairs: O2(157), O2(4); O2(157)(+M)=O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.209e+00 1.542e+00 -2.416e-01 -7.167e-02 / CHEB/ 5.528e-03 8.145e-02 3.126e-02 -1.611e-03 / CHEB/ -8.613e-02 5.841e-02 2.198e-02 -1.523e-03 / CHEB/ 2.799e-02 -2.480e-02 -6.944e-03 2.982e-03 / CHEB/ -6.438e-03 4.428e-03 1.422e-03 -2.313e-04 / CHEB/ -2.729e-02 1.967e-02 6.857e-03 -1.015e-03 / | |||||||||||||||||||
| 1526. | + ![]() |
⇔ | + ![]() |
PDepNetwork #432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.868e+00 -2.183e-02 -1.497e-02 -8.103e-03 / CHEB/ 4.075e+00 1.911e-02 1.302e-02 6.978e-03 / CHEB/ 1.345e-01 9.422e-04 7.028e-04 4.329e-04 / CHEB/ -4.695e-03 2.866e-04 2.018e-04 1.142e-04 / CHEB/ -2.281e-02 2.325e-05 1.761e-05 1.108e-05 / CHEB/ -1.692e-02 -3.002e-05 -2.051e-05 -1.104e-05 / DUPLICATE | |||||||||||||||||||
| 1552. | + ![]() |
⇔ | + ![]() |
PDepNetwork #243 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 70.42
S298 (cal/mol*K) = 4.56 G298 (kcal/mol) = 69.06 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #243 ! Flux pairs: CH3(19), CH2(S)(25); O2(4), HO2(13); O2(4)+CH3(19)(+M)=HO2(13)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.842e+01 -3.266e-04 -2.273e-04 -1.262e-04 / CHEB/ 2.385e+01 3.228e-04 2.246e-04 1.246e-04 / CHEB/ 2.753e-01 -2.487e-05 -1.729e-05 -9.582e-06 / CHEB/ 7.435e-02 -1.032e-05 -7.181e-06 -3.986e-06 / CHEB/ 1.902e-02 1.196e-05 8.320e-06 4.615e-06 / CHEB/ 1.084e-02 -1.405e-05 -9.777e-06 -5.426e-06 / | |||||||||||||||||||
| 306. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76 G298 (kcal/mol) = -80.92 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(8), HBR(92); BR(90)+H(8)+M=HBR(92)+M 4.780e+21 -1.963 0.511 | |||||||||||||||||||
| 1559. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.24
S298 (cal/mol*K) = -0.07 G298 (kcal/mol) = -38.22 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); HO2(13), O2(4); ! Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction BR(90)+HO2(13)=O2(4)+HBR(92) 8.690000e+09 1.000 0.468 | |||||||||||||||||||
| 1504. | ![]() |
⇔ | + ![]() |
PDepNetwork #431 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 123.99
S298 (cal/mol*K) = 42.00 G298 (kcal/mol) = 111.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #431 ! Flux pairs: CF3CCH(84), CF3(45); CF3CCH(84), C2H(22); CF3CCH(84)(+M)=CF3(45)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.503e+01 3.693e-01 -1.082e-02 -2.268e-03 / CHEB/ 3.903e+01 5.755e-01 -3.757e-02 -5.401e-03 / CHEB/ 2.490e-02 2.253e-01 -5.896e-02 -1.733e-03 / CHEB/ 1.561e-01 -4.949e-02 -4.507e-02 8.878e-03 / CHEB/ 5.054e-02 -1.122e-01 -4.810e-03 1.475e-02 / CHEB/ -1.930e-02 -3.124e-02 1.851e-02 4.182e-03 / | |||||||||||||||||||
| 438. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -27.09 G298 (kcal/mol) = 1.58 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(186), S(137); BR(90), S(137); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(186)=S(137) 8.000000e+12 0.000 2.036 | |||||||||||||||||||
| 1819. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -7.55 G298 (kcal/mol) = -15.32 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); HBR(92), BR(90); ! Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] ! family: H_Abstraction HBR(92)+CH3(19)=BR(90)+CH4(3) 1.390000e+12 0.000 -0.143 | |||||||||||||||||||
| 1779. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 10.13
S298 (cal/mol*K) = -10.83 G298 (kcal/mol) = 13.36 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(186), S(730); ! Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic ! Ea raised from 43.5 to 43.6 kJ/mol to match endothermicity of reaction. S(186)=S(730) 8.520000e+08 0.890 10.430 | |||||||||||||||||||
| 1773. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62 G298 (kcal/mol) = -3.42 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(724), S(186); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(724)=S(186) 1.330000e+08 1.360 37.600 | |||||||||||||||||||
| 1839. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.09
S298 (cal/mol*K) = -6.20 G298 (kcal/mol) = 9.94 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(724), S(730); ! From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H ! Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(724)=S(730) 8.520000e+08 0.890 10.400 | |||||||||||||||||||
| 1862. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -20.50 G298 (kcal/mol) = 0.10 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(774), S(724); BR(90), S(724); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(774)=S(724) 1.600000e+13 0.000 2.191 | |||||||||||||||||||
| 366. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.55
S298 (cal/mol*K) = 44.83 G298 (kcal/mol) = 89.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), CF3(45); 2-BTP(1), S(129); 2-BTP(1)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.523e+01 3.137e-01 -5.918e-02 5.399e-03 / CHEB/ 3.211e+01 5.457e-01 -9.580e-02 4.459e-03 / CHEB/ -5.062e-01 3.662e-01 -5.134e-02 -4.937e-03 / CHEB/ -2.545e-01 1.908e-01 -1.164e-02 -9.908e-03 / CHEB/ -1.189e-01 7.690e-02 1.102e-02 -9.754e-03 / CHEB/ -5.454e-02 2.267e-02 1.768e-02 -6.888e-03 / | |||||||||||||||||||
| 1442. | ![]() |
⇔ | + ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 39.72 G298 (kcal/mol) = 16.23 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), CF3(45); S(132), S(129); S(132)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.813e-01 4.482e-01 -7.525e-02 1.203e-03 / CHEB/ 9.958e+00 7.287e-01 -8.469e-02 -8.864e-03 / CHEB/ -5.106e-02 4.137e-01 -1.850e-02 -1.410e-02 / CHEB/ -9.305e-02 1.583e-01 1.160e-02 -1.036e-02 / CHEB/ -3.591e-03 3.209e-02 1.918e-02 -6.007e-03 / CHEB/ -1.322e-02 -4.640e-03 1.850e-02 -2.821e-03 / | |||||||||||||||||||
| 420. | ![]() |
⇔ | ![]() |
Birad_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.03
S298 (cal/mol*K) = -20.10 G298 (kcal/mol) = -52.04 |
|||||||||||||||||||
| ! Template reaction: Birad_recombination ! Flux pairs: S(136), S(172); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(136)=S(172) 1.620000e+12 -0.305 1.980 | |||||||||||||||||||
| 2453. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.181e+01 -1.811e-02 -1.246e-02 -6.786e-03 / CHEB/ 2.141e-01 1.613e-02 1.105e-02 5.971e-03 / CHEB/ -1.067e-01 9.267e-04 6.771e-04 4.050e-04 / CHEB/ -7.711e-02 1.656e-04 1.169e-04 6.641e-05 / CHEB/ -3.592e-02 -1.238e-04 -8.492e-05 -4.600e-05 / CHEB/ -1.000e-02 -1.516e-04 -1.050e-04 -5.783e-05 / DUPLICATE | |||||||||||||||||||
| 422. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.46
S298 (cal/mol*K) = -34.81 G298 (kcal/mol) = -17.08 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(136); S(164), S(136); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R 2-BTP(1)+S(164)=S(136) 9.250000e+00 2.890 3.811 | |||||||||||||||||||
| 425. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -47.01 G298 (kcal/mol) = -69.59 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(164), S(136); S(164), S(136); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(136) 1.409895e+13 -0.127 0.000 | |||||||||||||||||||
| 439. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE | |||||||||||||||||||
| 443. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.95
S298 (cal/mol*K) = -50.01 G298 (kcal/mol) = -68.05 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(164), S(137); S(164), S(137); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(137) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 2452. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -29.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.215e+01 -1.823e-02 -1.254e-02 -6.831e-03 / CHEB/ -1.037e-01 1.608e-02 1.101e-02 5.950e-03 / CHEB/ -2.162e-01 9.546e-04 6.961e-04 4.152e-04 / CHEB/ -1.061e-01 2.100e-04 1.476e-04 8.325e-05 / CHEB/ -4.519e-02 -9.169e-05 -6.262e-05 -3.367e-05 / CHEB/ -1.435e-02 -1.381e-04 -9.555e-05 -5.256e-05 / DUPLICATE | |||||||||||||||||||
| 1613. | + ![]() |
⇔ | + ![]() |
PDepNetwork #442 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #442 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.182e+01 -2.471e-02 -1.696e-02 -9.198e-03 / CHEB/ 2.006e+01 1.706e-02 1.161e-02 6.207e-03 / CHEB/ 2.569e-01 8.681e-04 6.420e-04 3.906e-04 / CHEB/ 5.064e-02 6.155e-04 4.256e-04 2.338e-04 / CHEB/ 6.658e-03 3.679e-04 2.552e-04 1.409e-04 / CHEB/ -2.887e-03 2.186e-04 1.517e-04 8.383e-05 / DUPLICATE | |||||||||||||||||||
| 1655. | + ![]() |
⇔ | + ![]() |
PDepNetwork #441 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #441 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.203e+01 -2.092e-02 -1.439e-02 -7.827e-03 / CHEB/ 2.009e+01 1.530e-02 1.045e-02 5.620e-03 / CHEB/ 2.422e-01 7.814e-04 5.742e-04 3.463e-04 / CHEB/ 5.049e-02 4.727e-04 3.283e-04 1.817e-04 / CHEB/ -2.322e-03 3.201e-04 2.222e-04 1.228e-04 / CHEB/ -1.619e-02 2.112e-04 1.466e-04 8.105e-05 / DUPLICATE | |||||||||||||||||||
| 1694. | + ![]() |
⇔ | + ![]() |
PDepNetwork #440 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #440 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.130e+01 -2.491e-02 -1.710e-02 -9.270e-03 / CHEB/ 2.070e+01 1.701e-02 1.158e-02 6.187e-03 / CHEB/ 2.500e-01 1.059e-03 7.730e-04 4.616e-04 / CHEB/ 4.626e-02 8.287e-04 5.728e-04 3.143e-04 / CHEB/ -7.057e-03 5.300e-04 3.673e-04 2.025e-04 / CHEB/ -1.841e-02 3.232e-04 2.242e-04 1.238e-04 / DUPLICATE | |||||||||||||||||||
| 1732. | + ![]() |
⇔ | + ![]() |
PDepNetwork #439 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #439 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.216e+01 -2.540e-02 -1.743e-02 -9.450e-03 / CHEB/ 2.077e+01 1.680e-02 1.142e-02 6.098e-03 / CHEB/ 2.670e-01 7.130e-04 5.344e-04 3.312e-04 / CHEB/ 7.818e-02 5.671e-04 3.914e-04 2.143e-04 / CHEB/ 1.801e-02 3.533e-04 2.447e-04 1.348e-04 / CHEB/ -2.234e-03 2.183e-04 1.513e-04 8.343e-05 / DUPLICATE | |||||||||||||||||||
| 1981. | ![]() |
⇔ | ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), 2-BTP(1); S(164)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.703e+00 1.532e-01 -8.469e-02 3.689e-02 / CHEB/ -1.018e-01 1.455e-01 -6.285e-02 1.909e-02 / CHEB/ -6.924e-02 9.189e-02 -3.138e-02 5.469e-03 / CHEB/ -5.237e-02 6.656e-02 -1.938e-02 1.734e-03 / CHEB/ -3.906e-02 4.802e-02 -1.219e-02 1.981e-04 / CHEB/ -2.730e-02 3.252e-02 -7.089e-03 -5.220e-04 / | |||||||||||||||||||
| 1985. | ![]() |
⇔ | ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 18.34
S298 (cal/mol*K) = -7.09 G298 (kcal/mol) = 20.46 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), S(132); S(164)(+M)=S(132)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.237e+00 2.124e-01 -1.703e-01 1.392e-02 / CHEB/ 8.096e+00 4.837e-01 -8.193e-02 3.088e-02 / CHEB/ 2.145e-01 3.030e-01 -6.360e-02 5.216e-03 / CHEB/ -1.283e-01 1.942e-01 -3.036e-02 -1.727e-03 / CHEB/ -1.240e-01 9.941e-02 -9.431e-03 -6.647e-03 / CHEB/ -8.758e-02 3.653e-02 4.267e-03 -6.109e-03 / | |||||||||||||||||||
| 1986. | ![]() |
⇔ | + ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 46.41
S298 (cal/mol*K) = 32.63 G298 (kcal/mol) = 36.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), CF3(45); S(164), S(129); S(164)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.066e+00 -1.470e+00 -1.376e-01 3.985e-02 / CHEB/ 1.517e+01 7.683e-01 -1.401e-01 1.636e-02 / CHEB/ -1.371e-01 4.514e-01 -6.172e-02 -6.108e-03 / CHEB/ -1.327e-01 1.997e-01 -1.404e-02 -1.137e-02 / CHEB/ -9.560e-02 6.550e-02 8.675e-03 -9.511e-03 / CHEB/ -6.942e-02 1.671e-02 1.356e-02 -5.533e-03 / | |||||||||||||||||||
| 1987. | ![]() |
⇔ | + ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.35
S298 (cal/mol*K) = 22.28 G298 (kcal/mol) = -29.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), HBR(92); S(164), CF3CCH(84); S(164)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -1.686e+00 -1.173e-01 3.922e-02 / CHEB/ 9.983e+00 4.381e-01 -1.191e-01 2.182e-02 / CHEB/ 2.020e-01 3.094e-01 -6.569e-02 4.016e-03 / CHEB/ -9.257e-02 1.933e-01 -2.938e-02 -3.288e-03 / CHEB/ -1.359e-01 9.743e-02 -4.650e-03 -5.889e-03 / CHEB/ -9.752e-02 3.408e-02 7.719e-03 -5.326e-03 / | |||||||||||||||||||
| 2001. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE | |||||||||||||||||||
| 2002. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(164)=S(137) 2.520000e+03 2.410 3.957 DUPLICATE | |||||||||||||||||||
| 2020. | + ![]() |
⇔ | + ![]() |
PDepNetwork #285 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #285 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.620e+01 -8.726e-03 -6.044e-03 -3.329e-03 / CHEB/ 2.340e+01 4.426e-03 3.056e-03 1.674e-03 / CHEB/ 2.782e-01 8.612e-04 5.977e-04 3.303e-04 / CHEB/ 6.357e-02 1.484e-04 1.041e-04 5.856e-05 / CHEB/ 9.772e-03 1.245e-04 8.656e-05 4.799e-05 / CHEB/ -4.646e-03 1.065e-04 7.387e-05 4.078e-05 / DUPLICATE | |||||||||||||||||||
| 9426. | + ![]() |
⇔ | ![]() |
PDepNetwork #723 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -42.58 G298 (kcal/mol) = -56.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #723 ! Flux pairs: CF2(43), 2-BTP(1); S(125), 2-BTP(1); CF2(43)+S(125)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.631e-01 1.483e+00 -1.359e-01 -1.299e-02 / CHEB/ 1.096e+01 -2.596e-01 -3.631e-02 1.184e-02 / CHEB/ -1.725e+00 2.482e-01 3.335e-03 -1.818e-02 / CHEB/ -5.933e-01 1.359e-01 -1.876e-02 -5.992e-03 / CHEB/ -2.391e-01 4.662e-02 1.697e-02 -2.101e-03 / CHEB/ -1.135e-01 2.664e-02 1.334e-02 -9.514e-03 / | |||||||||||||||||||
| 1438. | ![]() |
⇔ | + ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = 37.47 G298 (kcal/mol) = -16.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), CF2(43); S(132), S(125); S(132)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.577e-01 1.732e+00 -8.687e-02 -1.518e-02 / CHEB/ 1.040e+01 -2.094e-01 -6.217e-02 -7.603e-03 / CHEB/ -1.683e+00 1.936e-01 4.250e-02 -1.105e-03 / CHEB/ -5.187e-01 1.727e-01 1.423e-02 -1.248e-02 / CHEB/ -1.467e-01 1.267e-02 -3.079e-03 -2.281e-03 / CHEB/ -8.720e-02 -1.861e-02 1.867e-02 6.198e-03 / | |||||||||||||||||||
| 1988. | ![]() |
⇔ | + ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 30.37 G298 (kcal/mol) = 4.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), CF2(43); S(164), S(125); S(164)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.825e+00 -1.350e-01 -1.710e-01 2.464e-02 / CHEB/ 1.583e+01 -8.945e-02 -1.320e-01 1.108e-02 / CHEB/ -1.789e+00 3.013e-01 -5.028e-04 -1.718e-03 / CHEB/ -5.853e-01 2.734e-01 -1.748e-02 -1.855e-02 / CHEB/ -2.508e-01 8.436e-02 -2.311e-02 -7.921e-03 / CHEB/ -1.522e-01 2.429e-02 9.695e-03 2.067e-03 / | |||||||||||||||||||
| 2111. | + ![]() |
⇔ | + ![]() |
PDepNetwork #467 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #467 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.217e+01 -2.229e-02 -1.531e-02 -8.314e-03 / CHEB/ 2.059e+01 1.698e-02 1.158e-02 6.212e-03 / CHEB/ 1.850e-01 5.488e-04 4.219e-04 2.705e-04 / CHEB/ 3.265e-02 1.817e-04 1.270e-04 7.105e-05 / CHEB/ 3.613e-03 7.506e-05 5.251e-05 2.939e-05 / CHEB/ -3.096e-03 4.949e-05 3.444e-05 1.912e-05 / DUPLICATE | |||||||||||||||||||
| 2159. | + ![]() |
⇔ | + ![]() |
PDepNetwork #466 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #466 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+01 -3.219e-03 -2.237e-03 -1.239e-03 / CHEB/ 2.145e+01 -3.190e-05 -2.209e-05 -1.216e-05 / CHEB/ 2.714e-01 2.500e-04 1.734e-04 9.579e-05 / CHEB/ 6.570e-02 9.559e-05 6.634e-05 3.666e-05 / CHEB/ 1.492e-02 5.786e-05 4.020e-05 2.225e-05 / CHEB/ -7.332e-04 5.222e-05 3.627e-05 2.007e-05 / DUPLICATE | |||||||||||||||||||
| 2205. | + ![]() |
⇔ | + ![]() |
PDepNetwork #465 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #465 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.324e+01 -2.569e-02 -1.763e-02 -9.555e-03 / CHEB/ 2.131e+01 1.694e-02 1.152e-02 6.143e-03 / CHEB/ 2.837e-01 5.791e-04 4.433e-04 2.825e-04 / CHEB/ 6.455e-02 4.532e-04 3.125e-04 1.708e-04 / CHEB/ 1.408e-02 2.536e-04 1.757e-04 9.685e-05 / CHEB/ 6.658e-04 1.368e-04 9.493e-05 5.243e-05 / DUPLICATE | |||||||||||||||||||
| 2249. | + ![]() |
⇔ | + ![]() |
PDepNetwork #464 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #464 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -5.316e-03 -3.691e-03 -2.041e-03 / CHEB/ 2.119e+01 1.035e-03 7.172e-04 3.951e-04 / CHEB/ 4.644e-01 3.965e-04 2.746e-04 1.513e-04 / CHEB/ 1.375e-01 2.896e-05 2.018e-05 1.123e-05 / CHEB/ 4.672e-02 -1.040e-06 -6.434e-07 -2.836e-07 / CHEB/ 1.511e-02 1.474e-05 1.024e-05 5.672e-06 / DUPLICATE | |||||||||||||||||||
| 2288. | + ![]() |
⇔ | + ![]() |
PDepNetwork #284 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #284 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.516e+01 -2.305e-02 -1.583e-02 -8.601e-03 / CHEB/ 2.299e+01 1.571e-02 1.071e-02 5.742e-03 / CHEB/ 3.225e-01 9.540e-04 6.944e-04 4.130e-04 / CHEB/ 6.151e-02 7.091e-04 4.902e-04 2.692e-04 / CHEB/ 3.309e-03 4.094e-04 2.840e-04 1.568e-04 / CHEB/ -8.845e-03 2.194e-04 1.524e-04 8.434e-05 / DUPLICATE | |||||||||||||||||||
| 2324. | + ![]() |
⇔ | + ![]() |
PDepNetwork #283 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #283 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.389e+01 -2.401e-02 -1.647e-02 -8.929e-03 / CHEB/ 2.142e+01 1.841e-02 1.254e-02 6.709e-03 / CHEB/ 2.194e-01 7.755e-04 5.851e-04 3.659e-04 / CHEB/ 3.639e-02 3.356e-04 2.335e-04 1.296e-04 / CHEB/ 1.329e-03 1.372e-04 9.589e-05 5.357e-05 / CHEB/ -5.547e-03 7.042e-05 4.909e-05 2.732e-05 / DUPLICATE | |||||||||||||||||||
| 2364. | + ![]() |
⇔ | + ![]() |
PDepNetwork #282 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #282 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.247e+01 -2.503e-02 -1.717e-02 -9.300e-03 / CHEB/ 2.108e+01 1.863e-02 1.268e-02 6.781e-03 / CHEB/ 1.773e-01 1.752e-03 1.256e-03 7.301e-04 / CHEB/ -1.273e-02 1.108e-03 7.673e-04 4.222e-04 / CHEB/ -3.554e-02 4.946e-04 3.442e-04 1.910e-04 / CHEB/ -2.732e-02 1.371e-04 9.643e-05 5.448e-05 / DUPLICATE | |||||||||||||||||||
| 2480. | + ![]() |
⇔ | + ![]() |
PDepNetwork #444 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #444 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.069e+01 -4.626e-03 -3.209e-03 -1.772e-03 / CHEB/ 2.047e+01 -3.323e-03 -2.300e-03 -1.265e-03 / CHEB/ 5.448e-01 -4.180e-04 -2.889e-04 -1.585e-04 / CHEB/ 1.446e-01 1.595e-03 1.104e-03 6.068e-04 / CHEB/ 3.920e-02 1.659e-03 1.147e-03 6.296e-04 / CHEB/ 6.963e-03 6.597e-04 4.553e-04 2.493e-04 / DUPLICATE | |||||||||||||||||||
| 2494. | + ![]() |
⇔ | + ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -29.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.217e+01 -1.793e-02 -1.233e-02 -6.714e-03 / CHEB/ -8.362e-02 1.607e-02 1.101e-02 5.946e-03 / CHEB/ -2.064e-01 8.729e-04 6.392e-04 3.837e-04 / CHEB/ -1.020e-01 1.484e-04 1.048e-04 5.955e-05 / CHEB/ -4.362e-02 -1.165e-04 -7.986e-05 -4.322e-05 / CHEB/ -1.373e-02 -1.411e-04 -9.769e-05 -5.374e-05 / DUPLICATE | |||||||||||||||||||
| 2495. | + ![]() |
⇔ | + ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.221e+01 -7.129e-03 -4.875e-03 -2.628e-03 / CHEB/ 1.586e-01 6.152e-03 4.173e-03 2.217e-03 / CHEB/ -1.816e-01 -1.233e-04 -6.171e-05 -1.235e-05 / CHEB/ -1.038e-01 3.068e-04 2.117e-04 1.159e-04 / CHEB/ -4.699e-02 2.906e-05 2.115e-05 1.259e-05 / CHEB/ -1.524e-02 -3.830e-05 -2.624e-05 -1.418e-05 / DUPLICATE | |||||||||||||||||||
| 2513. | ![]() |
⇔ | ![]() |
PDepNetwork #472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = -7.92 G298 (kcal/mol) = -8.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(774); S(787)(+M)=S(774)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.091e-01 3.581e-01 -7.420e-02 4.859e-04 / CHEB/ 1.016e+01 6.464e-01 -1.248e-01 -2.463e-03 / CHEB/ -4.118e-01 4.762e-01 -7.035e-02 -9.004e-03 / CHEB/ -2.875e-01 2.879e-01 -1.789e-02 -1.208e-02 / CHEB/ -1.754e-01 1.473e-01 1.023e-02 -9.211e-03 / CHEB/ -1.015e-01 7.057e-02 1.415e-02 -3.508e-03 / | |||||||||||||||||||
| 2651. | ![]() |
⇔ | ![]() |
PDepNetwork #473 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -1.21 G298 (kcal/mol) = -8.70 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), S(774); S(788)(+M)=S(774)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.137e+00 3.851e-01 -9.897e-02 4.335e-03 / CHEB/ 6.083e+00 6.583e-01 -1.515e-01 -1.483e-03 / CHEB/ -3.365e-01 4.249e-01 -6.301e-02 -1.606e-02 / CHEB/ -2.314e-01 2.306e-01 -5.002e-03 -1.770e-02 / CHEB/ -1.460e-01 1.287e-01 9.580e-03 -1.031e-02 / CHEB/ -9.555e-02 8.108e-02 6.891e-03 -4.364e-03 / | |||||||||||||||||||
| 2571. | ![]() |
⇔ | ![]() |
PDepNetwork #472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.24
S298 (cal/mol*K) = -6.70 G298 (kcal/mol) = -0.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(788); S(787)(+M)=S(788)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.187e+00 -9.428e-01 -2.809e-01 2.079e-02 / CHEB/ 1.208e+01 1.276e+00 -2.001e-01 -4.444e-02 / CHEB/ -2.209e-01 5.578e-01 -1.573e-02 -2.460e-02 / CHEB/ -3.495e-01 2.730e-01 1.235e-02 -5.181e-03 / CHEB/ -1.717e-01 1.809e-01 1.243e-02 -6.351e-03 / CHEB/ -5.979e-02 1.130e-01 1.469e-02 -5.961e-03 / | |||||||||||||||||||
| 2692. | + ![]() |
⇔ | + ![]() |
PDepNetwork #455 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -4.19 G298 (kcal/mol) = -12.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #455 ! Flux pairs: S(129), S(559); O2(4), O(9); O2(4)+S(129)(+M)=O(9)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.300e+01 -1.277e-02 -8.765e-03 -4.753e-03 / CHEB/ 6.412e-03 1.668e-02 1.142e-02 6.159e-03 / CHEB/ -5.121e-03 -4.762e-03 -3.219e-03 -1.700e-03 / CHEB/ -1.091e-03 4.839e-05 8.868e-06 -1.757e-05 / CHEB/ -9.347e-05 4.495e-04 3.126e-04 1.733e-04 / CHEB/ 2.788e-05 1.150e-04 8.133e-05 4.634e-05 / | |||||||||||||||||||
| 6228. | + ![]() |
⇔ | ![]() |
PDepNetwork #560 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.01
S298 (cal/mol*K) = -28.76 G298 (kcal/mol) = -6.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #560 ! Flux pairs: BR(90), S(559); CH2CO(28), S(559); BR(90)+CH2CO(28)(+M)=S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.054e+01 1.262e+00 -1.385e-01 -1.206e-02 / CHEB/ -5.499e-01 6.755e-01 8.241e-02 -8.175e-03 / CHEB/ -1.686e-01 5.110e-02 3.447e-02 9.128e-03 / CHEB/ 1.530e-02 -2.493e-02 -8.101e-04 1.926e-03 / CHEB/ 2.909e-02 -8.974e-03 -2.148e-03 -4.600e-04 / CHEB/ 6.668e-03 8.382e-04 5.355e-04 1.818e-05 / | |||||||||||||||||||
| 2753. | ![]() |
⇔ | + ![]() |
PDepNetwork #474 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 132.42
S298 (cal/mol*K) = 32.14 G298 (kcal/mol) = 122.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #474 ! Flux pairs: S(559), O(9); S(559), S(129); S(559)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.433e+01 2.000e+00 -1.072e-04 -5.951e-05 / CHEB/ 4.242e+01 2.182e-05 1.519e-05 8.433e-06 / CHEB/ 1.163e-01 -4.583e-05 -3.189e-05 -1.770e-05 / CHEB/ 8.205e-02 -3.077e-05 -2.141e-05 -1.189e-05 / CHEB/ 1.909e-02 -1.115e-05 -7.763e-06 -4.309e-06 / CHEB/ -1.457e-02 -1.713e-06 -1.191e-06 -6.606e-07 / | |||||||||||||||||||
| 26307. | + ![]() |
⇔ | ![]() |
PDepNetwork #1813 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.94
S298 (cal/mol*K) = -33.22 G298 (kcal/mol) = -24.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1813 ! Flux pairs: HBR(92), S(559); HCCO(21), S(559); HBR(92)+HCCO(21)(+M)=S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.269e+01 1.999e+00 -4.356e-04 -2.417e-04 / CHEB/ 1.609e+01 6.871e-05 4.782e-05 2.655e-05 / CHEB/ 1.369e-01 -2.077e-04 -1.445e-04 -8.012e-05 / CHEB/ 1.088e-01 -1.412e-04 -9.821e-05 -5.448e-05 / CHEB/ 3.561e-02 -5.843e-05 -4.064e-05 -2.253e-05 / CHEB/ -5.338e-03 -1.683e-05 -1.169e-05 -6.476e-06 / | |||||||||||||||||||
| 2786. | + ![]() |
⇔ | + ![]() |
PDepNetwork #364 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #364 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.178e+01 -2.379e-02 -1.633e-02 -8.855e-03 / CHEB/ 2.030e+01 1.777e-02 1.211e-02 6.482e-03 / CHEB/ 1.552e-01 1.208e-03 8.778e-04 5.210e-04 / CHEB/ 4.385e-03 6.211e-04 4.310e-04 2.382e-04 / CHEB/ -1.546e-02 2.387e-04 1.667e-04 9.306e-05 / CHEB/ -1.373e-02 7.766e-05 5.455e-05 3.074e-05 / DUPLICATE | |||||||||||||||||||
| 2830. | + ![]() |
⇔ | + ![]() |
PDepNetwork #363 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #363 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.293e+01 -2.371e-02 -1.627e-02 -8.826e-03 / CHEB/ 2.093e+01 1.775e-02 1.209e-02 6.475e-03 / CHEB/ 2.320e-01 1.057e-03 7.737e-04 4.640e-04 / CHEB/ 4.062e-02 4.372e-04 3.039e-04 1.684e-04 / CHEB/ 6.268e-03 9.091e-05 6.435e-05 3.670e-05 / CHEB/ -3.237e-05 -1.205e-05 -7.746e-06 -3.713e-06 / DUPLICATE | |||||||||||||||||||
| 2871. | + ![]() |
⇔ | + ![]() |
PDepNetwork #362 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #362 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.800e+01 -2.199e-02 -1.509e-02 -8.184e-03 / CHEB/ 2.463e+01 1.920e-02 1.311e-02 7.044e-03 / CHEB/ 7.199e-02 1.930e-03 1.378e-03 7.967e-04 / CHEB/ -4.900e-02 4.305e-04 3.025e-04 1.706e-04 / CHEB/ -3.248e-02 -2.349e-04 -1.597e-04 -8.524e-05 / CHEB/ -1.214e-02 -2.920e-04 -2.016e-04 -1.104e-04 / DUPLICATE | |||||||||||||||||||
| 2908. | + ![]() |
⇔ | + ![]() |
PDepNetwork #361 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #361 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.728e+01 -2.283e-02 -1.568e-02 -8.508e-03 / CHEB/ 2.447e+01 1.756e-02 1.198e-02 6.428e-03 / CHEB/ 2.194e-01 1.777e-03 1.267e-03 7.313e-04 / CHEB/ -5.091e-03 9.809e-04 6.801e-04 3.752e-04 / CHEB/ -3.211e-02 3.217e-04 2.249e-04 1.257e-04 / CHEB/ -2.348e-02 1.808e-06 2.668e-06 2.768e-06 / DUPLICATE | |||||||||||||||||||
| 2954. | + ![]() |
⇔ | + ![]() |
PDepNetwork #360 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #360 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.171e+01 -1.959e-02 -1.349e-02 -7.351e-03 / CHEB/ 1.973e+01 1.317e-02 9.007e-03 4.854e-03 / CHEB/ 2.514e-01 7.677e-04 5.547e-04 3.264e-04 / CHEB/ 4.855e-02 3.645e-04 2.536e-04 1.406e-04 / CHEB/ 3.636e-03 2.368e-04 1.643e-04 9.076e-05 / CHEB/ -6.861e-03 1.548e-04 1.074e-04 5.932e-05 / DUPLICATE | |||||||||||||||||||
| 3009. | + ![]() |
⇔ | + ![]() |
PDepNetwork #359 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #359 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -2.571e-02 -1.764e-02 -9.555e-03 / CHEB/ 1.942e+01 1.748e-02 1.189e-02 6.344e-03 / CHEB/ 2.549e-01 9.593e-04 7.067e-04 4.277e-04 / CHEB/ 4.114e-02 7.265e-04 5.019e-04 2.752e-04 / CHEB/ -3.910e-03 4.431e-04 3.071e-04 1.693e-04 / CHEB/ -1.217e-02 2.573e-04 1.786e-04 9.867e-05 / DUPLICATE | |||||||||||||||||||
| 3047. | + ![]() |
⇔ | + ![]() |
PDepNetwork #443 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #443 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.054e+01 -5.623e-03 -3.898e-03 -2.149e-03 / CHEB/ 2.056e+01 -4.138e-03 -2.861e-03 -1.570e-03 / CHEB/ 5.526e-01 -5.708e-04 -3.946e-04 -2.165e-04 / CHEB/ 1.405e-01 1.881e-03 1.301e-03 7.144e-04 / CHEB/ 3.482e-02 1.508e-03 1.042e-03 5.713e-04 / CHEB/ 3.491e-03 3.751e-04 2.588e-04 1.416e-04 / DUPLICATE | |||||||||||||||||||
| 1567. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.00
S298 (cal/mol*K) = 3.30 G298 (kcal/mol) = -77.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(144)=HBR(92)+2-BTP(1) 5.208960e+15 -0.851 0.000 | |||||||||||||||||||
| 2479. | + ![]() |
⇔ | ![]() |
PDepNetwork #444 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07 G298 (kcal/mol) = -2.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #444 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.181e+00 -1.528e-01 -1.195e-02 / CHEB/ -5.612e-01 7.409e-01 6.031e-02 -2.114e-02 / CHEB/ -1.851e-01 7.178e-02 5.386e-02 9.497e-03 / CHEB/ -8.263e-02 -3.612e-03 1.818e-02 7.498e-03 / CHEB/ -5.472e-02 -1.023e-03 6.583e-03 3.853e-03 / CHEB/ -1.406e-02 -1.021e-02 -1.021e-03 1.960e-03 / DUPLICATE | |||||||||||||||||||
| 3056. | + ![]() |
⇔ | ![]() |
PDepNetwork #443 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07 G298 (kcal/mol) = -2.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #443 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.174e+00 -1.518e-01 -1.157e-02 / CHEB/ -5.729e-01 7.544e-01 5.850e-02 -2.182e-02 / CHEB/ -1.766e-01 6.189e-02 5.525e-02 9.990e-03 / CHEB/ -8.685e-02 1.470e-03 1.736e-02 7.255e-03 / CHEB/ -5.451e-02 -1.514e-03 6.843e-03 3.859e-03 / CHEB/ -1.155e-02 -1.284e-02 -8.837e-04 2.113e-03 / DUPLICATE | |||||||||||||||||||
| 3125. | ![]() |
⇔ | + ![]() |
PDepNetwork #483 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 66.55
S298 (cal/mol*K) = 37.27 G298 (kcal/mol) = 55.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #483 ! Flux pairs: S(144), BR(90); S(144), S(164); S(144)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.776e+01 1.995e+00 -3.508e-03 -1.936e-03 / CHEB/ 2.365e+01 -3.464e-03 -2.396e-03 -1.316e-03 / CHEB/ 5.058e-01 -7.470e-04 -5.168e-04 -2.841e-04 / CHEB/ -3.272e-02 1.734e-03 1.200e-03 6.593e-04 / CHEB/ -7.243e-02 1.737e-03 1.200e-03 6.583e-04 / CHEB/ -9.329e-03 6.679e-04 4.604e-04 2.515e-04 / | |||||||||||||||||||
| 3213. | + ![]() |
⇔ | + ![]() |
PDepNetwork #390 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #390 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.220e+01 -2.008e-02 -1.381e-02 -7.520e-03 / CHEB/ 2.085e+01 1.492e-02 1.020e-02 5.492e-03 / CHEB/ 1.880e-01 6.180e-04 4.591e-04 2.812e-04 / CHEB/ 3.403e-02 1.905e-04 1.333e-04 7.468e-05 / CHEB/ 4.126e-03 7.949e-05 5.556e-05 3.107e-05 / CHEB/ -2.937e-03 5.429e-05 3.774e-05 2.092e-05 / DUPLICATE | |||||||||||||||||||
| 3253. | + ![]() |
⇔ | + ![]() |
PDepNetwork #389 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #389 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.328e+01 -2.377e-02 -1.633e-02 -8.868e-03 / CHEB/ 2.158e+01 1.550e-02 1.056e-02 5.650e-03 / CHEB/ 2.850e-01 5.741e-04 4.324e-04 2.698e-04 / CHEB/ 6.573e-02 4.199e-04 2.898e-04 1.587e-04 / CHEB/ 1.511e-02 2.235e-04 1.550e-04 8.553e-05 / CHEB/ 1.500e-03 1.194e-04 8.285e-05 4.577e-05 / DUPLICATE | |||||||||||||||||||
| 3279. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F S(164)+S(144)=2-BTP(1)+S(144) 1.916180e+15 -0.546 0.656 | |||||||||||||||||||
| 1829. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.01
S298 (cal/mol*K) = -41.67 G298 (kcal/mol) = -18.59 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(186), S(746); O2(4), S(746); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(186)=S(746) 7.684400e+13 -0.361 0.511 | |||||||||||||||||||
| 1551. | + ![]() |
⇔ | ![]() |
PDepNetwork #243 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36 G298 (kcal/mol) = -22.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #243 ! Flux pairs: O2(4), CH3O2(428); CH3(19), CH3O2(428); O2(4)+CH3(19)(+M)=CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.970e-03 / CHEB/ -5.674e-01 6.239e-01 1.058e-01 -2.217e-02 / CHEB/ -4.283e-01 8.346e-02 6.325e-02 1.066e-02 / CHEB/ -1.489e-01 -1.549e-03 9.586e-03 5.772e-03 / CHEB/ -4.785e-02 4.599e-03 -6.405e-03 3.665e-04 / CHEB/ 1.202e-02 -1.466e-02 -1.281e-03 -1.453e-04 / | |||||||||||||||||||
| 3318. | ![]() |
⇔ | + ![]() |
PDepNetwork #486 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.63
S298 (cal/mol*K) = 37.92 G298 (kcal/mol) = 91.33 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), HO2(13); CH3O2(428), CH2(S)(25); CH3O2(428)(+M)=HO2(13)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.351e+01 2.000e+00 -2.310e-04 -1.282e-04 / CHEB/ 3.327e+01 3.216e-04 2.238e-04 1.242e-04 / CHEB/ 3.947e-02 -2.495e-05 -1.735e-05 -9.613e-06 / CHEB/ -1.190e-02 -1.029e-05 -7.163e-06 -3.976e-06 / CHEB/ -7.145e-03 1.191e-05 8.289e-06 4.598e-06 / CHEB/ 3.230e-02 -1.444e-05 -1.005e-05 -5.578e-06 / | |||||||||||||||||||
| 3319. | ![]() |
⇔ | + ![]() |
PDepNetwork #486 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45 G298 (kcal/mol) = 52.06 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), O(9); CH3O2(428), CH3O(27); CH3O2(428)(+M)=O(9)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.312e+01 1.994e+00 -4.497e-03 -2.476e-03 / CHEB/ 1.910e+01 7.254e-03 5.017e-03 2.756e-03 / CHEB/ -1.939e-01 -8.742e-04 -5.972e-04 -3.213e-04 / CHEB/ -7.311e-02 -2.492e-04 -1.738e-04 -9.685e-05 / CHEB/ -2.595e-02 2.072e-04 1.424e-04 7.743e-05 / CHEB/ 2.120e-02 -2.120e-04 -1.466e-04 -8.049e-05 / | |||||||||||||||||||
| 3321. | ![]() |
⇔ | + ![]() |
PDepNetwork #486 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21 G298 (kcal/mol) = -30.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), OH(2); CH3O2(428), CH2O(20); CH3O2(428)(+M)=OH(2)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.079e+00 1.900e+00 -6.334e-02 -2.969e-02 / CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.031e-02 / CHEB/ -2.706e-01 -5.985e-03 -1.940e-03 8.454e-04 / CHEB/ -9.164e-02 -5.495e-03 -3.597e-03 -1.778e-03 / CHEB/ -2.086e-02 9.820e-04 3.230e-04 -1.358e-04 / CHEB/ 2.379e-02 -2.399e-03 -1.486e-03 -6.651e-04 / | |||||||||||||||||||
| 1558. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = 3.17 G298 (kcal/mol) = -87.72 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br BrO2(145)+H(8)=O2(4)+HBR(92) 9.046310e+08 1.692 0.000 | |||||||||||||||||||
| 3367. | ![]() |
⇔ | + ![]() |
PDepNetwork #490 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 24.93 G298 (kcal/mol) = -6.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #490 ! Flux pairs: BrO2(145), BR(90); BrO2(145), O2(4); BrO2(145)(+M)=BR(90)+O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.776e+00 1.965e+00 -2.208e-02 -1.021e-02 / CHEB/ -2.631e-01 3.215e-02 1.948e-02 8.309e-03 / CHEB/ -7.244e-02 -1.464e-03 -5.651e-04 7.212e-05 / CHEB/ -1.988e-02 -3.856e-04 -1.732e-04 -1.363e-05 / CHEB/ -7.100e-03 -8.964e-05 -5.545e-05 -2.380e-05 / CHEB/ -2.881e-03 -5.368e-05 -3.954e-05 -2.340e-05 / | |||||||||||||||||||
| 2748. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 14.38
S298 (cal/mol*K) = 3.83 G298 (kcal/mol) = 13.24 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(559)=BrO2(145)+CH2CO(28) 3.832360e+15 -0.546 24.211 | |||||||||||||||||||
| 3289. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 9.77
S298 (cal/mol*K) = 0.13 G298 (kcal/mol) = 9.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(144)=BrO2(145)+2-BTP(1) 3.832360e+15 -0.546 21.434 | |||||||||||||||||||
| 3387. | + ![]() |
⇔ | + ![]() |
PDepNetwork #216 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #216 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.255e+01 -2.040e-02 -1.400e-02 -7.584e-03 / CHEB/ 2.825e+01 2.087e-02 1.426e-02 7.670e-03 / CHEB/ 1.014e-01 8.990e-05 1.221e-04 1.218e-04 / CHEB/ 2.683e-02 -9.540e-04 -6.560e-04 -3.568e-04 / CHEB/ 2.394e-02 -5.047e-04 -3.509e-04 -1.944e-04 / CHEB/ 1.432e-02 -9.837e-05 -6.957e-05 -3.963e-05 / DUPLICATE | |||||||||||||||||||
| 3415. | + ![]() |
⇔ | + ![]() |
PDepNetwork #492 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #492 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.387e+00 -2.118e-03 -1.471e-03 -8.136e-04 / CHEB/ 2.380e+00 1.794e-03 1.244e-03 6.862e-04 / CHEB/ 1.444e-01 -4.754e-04 -3.285e-04 -1.803e-04 / CHEB/ 5.581e-02 3.511e-05 2.376e-05 1.257e-05 / CHEB/ 1.870e-02 1.312e-05 9.190e-06 5.155e-06 / CHEB/ 4.653e-03 5.992e-06 4.191e-06 2.345e-06 / DUPLICATE | |||||||||||||||||||
| 3435. | + ![]() |
⇔ | + ![]() |
PDepNetwork #491 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #491 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.519e+00 -1.840e-02 -1.265e-02 -6.876e-03 / CHEB/ 4.179e+00 1.776e-02 1.216e-02 6.560e-03 / CHEB/ 1.521e-01 4.152e-05 7.545e-05 8.421e-05 / CHEB/ 4.343e-02 -4.219e-04 -2.904e-04 -1.582e-04 / CHEB/ 1.888e-02 -2.498e-04 -1.735e-04 -9.592e-05 / CHEB/ 8.707e-03 -7.494e-05 -5.253e-05 -2.951e-05 / DUPLICATE | |||||||||||||||||||
| 3496. | + ![]() |
⇔ | + ![]() |
PDepNetwork #215 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #215 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.179e+01 -2.351e-02 -1.613e-02 -8.746e-03 / CHEB/ 2.827e+01 1.839e-02 1.254e-02 6.721e-03 / CHEB/ 2.374e-01 1.751e-03 1.253e-03 7.269e-04 / CHEB/ 1.327e-02 8.681e-04 6.025e-04 3.330e-04 / CHEB/ -1.705e-02 2.180e-04 1.535e-04 8.675e-05 / CHEB/ -1.335e-02 -5.185e-05 -3.444e-05 -1.761e-05 / DUPLICATE | |||||||||||||||||||
| 3533. | + ![]() |
⇔ | + ![]() |
PDepNetwork #214 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #214 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.067e+01 -2.251e-02 -1.543e-02 -8.350e-03 / CHEB/ 2.647e+01 2.106e-02 1.435e-02 7.692e-03 / CHEB/ 1.789e-01 -2.816e-04 -1.272e-04 -8.106e-06 / CHEB/ 4.918e-02 -4.630e-04 -3.200e-04 -1.755e-04 / CHEB/ 2.094e-02 -1.761e-04 -1.228e-04 -6.836e-05 / CHEB/ 7.915e-03 -3.643e-05 -2.552e-05 -1.432e-05 / DUPLICATE | |||||||||||||||||||
| 3572. | + ![]() |
⇔ | + ![]() |
PDepNetwork #213 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #213 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.706e+01 -2.394e-02 -1.641e-02 -8.873e-03 / CHEB/ 2.442e+01 2.159e-02 1.471e-02 7.875e-03 / CHEB/ 1.072e-01 1.370e-03 1.007e-03 6.077e-04 / CHEB/ -1.018e-02 -2.220e-05 -1.002e-05 -5.531e-07 / CHEB/ -6.312e-03 -3.348e-04 -2.300e-04 -1.249e-04 / CHEB/ 2.225e-04 -2.077e-04 -1.440e-04 -7.947e-05 / DUPLICATE | |||||||||||||||||||
| 3603. | + ![]() |
⇔ | + ![]() |
PDepNetwork #494 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #494 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.195e+00 -1.065e-02 -7.348e-03 -4.020e-03 / CHEB/ 4.064e+00 8.335e-03 5.716e-03 3.096e-03 / CHEB/ -6.157e-02 -1.409e-03 -9.542e-04 -5.058e-04 / CHEB/ -5.077e-03 -3.010e-04 -2.112e-04 -1.188e-04 / CHEB/ -3.367e-03 -8.003e-05 -5.549e-05 -3.061e-05 / CHEB/ -6.117e-03 3.399e-05 2.345e-05 1.283e-05 / DUPLICATE | |||||||||||||||||||
| 3626. | + ![]() |
⇔ | + ![]() |
PDepNetwork #493 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #493 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.004e+01 -5.847e-03 -4.057e-03 -2.241e-03 / CHEB/ 1.773e+00 1.360e-03 9.383e-04 5.135e-04 / CHEB/ 1.508e-01 -4.022e-04 -2.766e-04 -1.505e-04 / CHEB/ 2.717e-02 2.623e-04 1.812e-04 9.933e-05 / CHEB/ 5.532e-03 1.350e-04 9.354e-05 5.152e-05 / CHEB/ 6.295e-04 6.086e-05 4.221e-05 2.330e-05 / DUPLICATE | |||||||||||||||||||
| 354. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -9.35 G298 (kcal/mol) = -65.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(144)+S(127)=2-BTP(1)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 357. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -9.48 G298 (kcal/mol) = -75.23 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi BrO2(145)+S(127)=O2(4)+2-BTP(1) 1.530240e+20 -2.235 0.000 | |||||||||||||||||||
| 364. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 34.41 G298 (kcal/mol) = 68.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), BR(90); 2-BTP(1), S(127); 2-BTP(1)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.007e+01 1.459e-01 -3.423e-02 3.069e-03 / CHEB/ 2.618e+01 2.740e-01 -6.250e-02 4.873e-03 / CHEB/ -2.112e-01 2.266e-01 -4.693e-02 1.751e-03 / CHEB/ -1.595e-01 1.638e-01 -2.742e-02 -1.682e-03 / CHEB/ -1.071e-01 1.020e-01 -1.005e-02 -3.991e-03 / CHEB/ -6.330e-02 5.336e-02 1.234e-03 -4.577e-03 / | |||||||||||||||||||
| 526. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = 12.65 G298 (kcal/mol) = -12.49 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: 2-BTP(1), S(127); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] ! family: Br_Abstraction H(8)+2-BTP(1)=HBR(92)+S(127) 8.909820e+08 1.655 7.278 | |||||||||||||||||||
| 1168. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = -5.65 G298 (kcal/mol) = -61.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(559), CH2CO(28); ! Estimated from node Root_N-4R->F S(559)+S(127)=CH2CO(28)+2-BTP(1) 1.916180e+15 -0.546 0.196 | |||||||||||||||||||
| 1440. | ![]() |
⇔ | + ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 4.20
S298 (cal/mol*K) = 29.30 G298 (kcal/mol) = -4.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), BR(90); S(132), S(127); S(132)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.360e+00 2.663e-01 -6.703e-02 -8.002e-03 / CHEB/ 5.451e+00 5.230e-01 -8.514e-02 -7.959e-04 / CHEB/ 4.029e-01 3.902e-01 -4.093e-02 -2.360e-03 / CHEB/ -1.139e-01 2.228e-01 -7.481e-03 -7.102e-03 / CHEB/ -7.318e-02 8.969e-02 9.000e-03 -8.586e-03 / CHEB/ -3.944e-02 1.951e-02 1.424e-02 -5.270e-03 / | |||||||||||||||||||
| 1557. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.48 G298 (kcal/mol) = -61.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3(19), CH4(3); ! Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] ! family: Disproportionation CH3(19)+S(127)=CH4(3)+CF3CCH(84) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 1780. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = -32.93 G298 (kcal/mol) = -33.05 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(186); S(127), S(186); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(186) 2.520000e+03 2.410 1.208 | |||||||||||||||||||
| 1785. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -45.14 G298 (kcal/mol) = -85.55 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(127), S(186); S(164), S(186); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(186) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 1809. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -7.33 G298 (kcal/mol) = -70.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(137), S(186); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(137)=2-BTP(1)+S(186) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 1864. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -37.56 G298 (kcal/mol) = -29.63 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(724); S(127), S(724); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(724) 2.520000e+03 2.410 1.453 | |||||||||||||||||||
| 1869. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -96.96
S298 (cal/mol*K) = -49.76 G298 (kcal/mol) = -82.13 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(127), S(724); S(164), S(724); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(724) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 1896. | ![]() |
⇔ | + ![]() |
PDepNetwork #446 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 113.49
S298 (cal/mol*K) = 51.47 G298 (kcal/mol) = 98.15 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #446 ! Flux pairs: S(774), S(127); S(774), S(127); S(774)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.792e+01 7.946e-01 -1.100e-01 -7.577e-03 / CHEB/ 3.476e+01 7.936e-01 -5.392e-02 7.208e-05 / CHEB/ -6.721e-01 2.671e-01 2.541e-02 -2.261e-02 / CHEB/ -2.339e-01 4.385e-02 4.823e-02 -1.461e-02 / CHEB/ -1.158e-01 9.731e-03 2.929e-02 5.202e-03 / CHEB/ -7.953e-02 1.463e-02 8.591e-03 1.031e-02 / | |||||||||||||||||||
| 1910. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.67
S298 (cal/mol*K) = -13.91 G298 (kcal/mol) = -68.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(724)=2-BTP(1)+S(774) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 1990. | ![]() |
⇔ | + ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 22.21 G298 (kcal/mol) = 15.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), BR(90); S(164), S(127); S(164)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.939e+00 -1.654e+00 -1.187e-01 3.877e-02 / CHEB/ 9.890e+00 4.950e-01 -1.209e-01 2.080e-02 / CHEB/ 3.036e-01 3.507e-01 -6.542e-02 2.759e-03 / CHEB/ -7.168e-02 2.164e-01 -2.722e-02 -4.565e-03 / CHEB/ -1.344e-01 1.063e-01 -1.821e-03 -6.831e-03 / CHEB/ -9.610e-02 3.513e-02 1.004e-02 -5.752e-03 / | |||||||||||||||||||
| 2575. | ![]() |
⇔ | + ![]() |
PDepNetwork #472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.19
S298 (cal/mol*K) = 43.55 G298 (kcal/mol) = 89.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(127); S(787), S(127); S(787)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.544e+01 -1.429e-02 -3.637e-01 -1.043e-02 / CHEB/ 3.169e+01 1.407e+00 4.902e-02 -5.402e-02 / CHEB/ -7.177e-01 3.195e-01 9.099e-02 -4.681e-03 / CHEB/ -2.895e-01 5.552e-03 5.627e-02 3.594e-03 / CHEB/ -1.053e-01 2.545e-02 2.897e-02 6.579e-03 / CHEB/ -6.278e-02 5.731e-02 1.641e-02 6.150e-03 / | |||||||||||||||||||
| 2664. | ![]() |
⇔ | + ![]() |
PDepNetwork #473 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.43
S298 (cal/mol*K) = 50.25 G298 (kcal/mol) = 89.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), S(127); S(788), S(127); S(788)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.652e+01 5.912e-01 -2.314e-01 -5.873e-02 / CHEB/ 3.293e+01 7.285e-01 -8.179e-02 -2.681e-03 / CHEB/ -4.918e-01 2.154e-01 -6.436e-05 -2.862e-02 / CHEB/ -2.758e-01 4.861e-02 5.037e-02 -1.397e-02 / CHEB/ -1.441e-01 5.050e-02 4.903e-02 1.003e-02 / CHEB/ -6.263e-02 5.315e-02 2.580e-02 1.315e-02 / | |||||||||||||||||||
| 3661. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.65
S298 (cal/mol*K) = 0.14 G298 (kcal/mol) = -7.69 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O2(4), HO2(13); ! Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] ! family: Disproportionation O2(4)+S(127)=HO2(13)+CF3CCH(84) 2.000000e+13 0.000 23.900 | |||||||||||||||||||
| 8210. | + ![]() |
⇔ | ![]() |
PDepNetwork #656 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.52
S298 (cal/mol*K) = -21.83 G298 (kcal/mol) = -35.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(127); CF3CCH(84), S(127); H(8)+CF3CCH(84)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.241e+01 5.450e-01 -6.731e-02 3.202e-03 / CHEB/ 2.157e-01 8.159e-01 -5.473e-02 -9.684e-03 / CHEB/ -5.154e-01 3.693e-01 2.617e-02 -1.070e-02 / CHEB/ -2.567e-01 8.606e-02 3.300e-02 8.156e-04 / CHEB/ -8.188e-02 -1.214e-02 1.038e-02 4.926e-03 / CHEB/ -5.786e-03 -2.154e-02 -3.011e-03 2.003e-03 / | |||||||||||||||||||
| 3684. | + ![]() |
⇔ | + ![]() |
PDepNetwork #496 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -4.57 G298 (kcal/mol) = -5.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #496 ! Flux pairs: S(127), S(1329); O2(4), O(9); O2(4)+S(127)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.238e+01 -5.950e-01 -1.446e-01 1.119e-03 / CHEB/ 3.060e-01 5.789e-01 1.080e-01 -1.849e-02 / CHEB/ -3.141e-02 3.128e-02 2.363e-02 6.507e-03 / CHEB/ -2.567e-02 -7.814e-03 8.793e-03 5.033e-03 / CHEB/ -6.884e-03 -6.755e-04 6.529e-03 3.816e-03 / CHEB/ -5.147e-03 -7.826e-03 -2.307e-03 1.026e-03 / | |||||||||||||||||||
| 7137. | + ![]() |
⇔ | ![]() |
PDepNetwork #606 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.46
S298 (cal/mol*K) = -39.56 G298 (kcal/mol) = -20.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #606 ! Flux pairs: CF3(45), S(1329); CH2CO(28), S(1329); CF3(45)+CH2CO(28)(+M)=S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.685e+00 4.981e-01 -6.813e-02 -2.040e-03 / CHEB/ 9.517e-01 8.162e-01 -8.602e-02 -1.121e-02 / CHEB/ -3.582e-01 4.380e-01 7.229e-04 -1.615e-02 / CHEB/ -1.790e-01 1.246e-01 4.095e-02 -7.347e-03 / CHEB/ -3.983e-02 -1.650e-02 2.940e-02 3.613e-03 / CHEB/ 1.126e-02 -3.512e-02 5.548e-03 5.765e-03 / | |||||||||||||||||||
| 3739. | ![]() |
⇔ | + ![]() |
PDepNetwork #497 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 126.00
S298 (cal/mol*K) = 32.53 G298 (kcal/mol) = 116.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #497 ! Flux pairs: S(1329), O(9); S(1329), S(127); S(1329)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.354e+01 1.999e+00 -1.004e-03 -5.541e-04 / CHEB/ 4.398e+01 -2.547e-03 -1.766e-03 -9.752e-04 / CHEB/ 2.627e-01 -1.685e-03 -1.169e-03 -6.453e-04 / CHEB/ -8.032e-02 -7.230e-04 -5.013e-04 -2.766e-04 / CHEB/ -7.699e-02 -3.114e-05 -2.159e-05 -1.190e-05 / CHEB/ -4.751e-02 2.591e-04 1.795e-04 9.892e-05 / | |||||||||||||||||||
| 1972. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = 0.68 G298 (kcal/mol) = -1.04 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH4(3), CH3(19); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] ! family: H_Abstraction CF3(45)+CH4(3)=CHF3(42)+CH3(19) 5.783890e-05 5.468 7.213 | |||||||||||||||||||
| 3757. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.65
S298 (cal/mol*K) = -6.94 G298 (kcal/mol) = -54.59 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HO2(13), O2(4); ! Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] ! family: H_Abstraction HO2(13)+CF3(45)=O2(4)+CHF3(42) 6.528190e+01 3.363 0.133 | |||||||||||||||||||
| 3758. | ![]() |
⇔ | + ![]() |
PDepNetwork #500 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.82
S298 (cal/mol*K) = 28.63 G298 (kcal/mol) = 97.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #500 ! Flux pairs: CHF3(42), H(8); CHF3(42), CF3(45); CHF3(42)(+M)=H(8)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.961e+01 3.006e-01 -5.361e-02 3.431e-03 / CHEB/ 3.414e+01 4.907e-01 -6.905e-02 -1.733e-03 / CHEB/ -1.483e-01 2.834e-01 -1.302e-02 -8.030e-03 / CHEB/ -1.604e-01 1.206e-01 1.263e-02 -4.795e-03 / CHEB/ -9.258e-02 3.730e-02 1.245e-02 3.367e-06 / CHEB/ -4.525e-02 6.997e-03 5.498e-03 1.605e-03 / | |||||||||||||||||||
| 3771. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: 2-BTP(1), S(164); H(8), H(8); H(8)+2-BTP(1)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.319e+00 -5.667e-01 -2.346e-01 -3.138e-02 / CHEB/ 1.466e+01 4.673e-01 1.550e-01 -1.115e-02 / CHEB/ -8.544e-01 9.409e-02 5.603e-02 1.727e-02 / CHEB/ -3.356e-01 -2.762e-02 -3.580e-04 1.001e-02 / CHEB/ -1.387e-01 -3.147e-02 -1.338e-02 -3.402e-04 / CHEB/ -5.364e-02 -1.088e-02 -7.705e-03 -3.358e-03 / | |||||||||||||||||||
| 3824. | ![]() |
⇔ | + ![]() |
PDepNetwork #501 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 81.04
S298 (cal/mol*K) = 19.25 G298 (kcal/mol) = 75.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #501 ! Flux pairs: CH(7), H(8); CH(7), C(6); CH(7)(+M)=H(8)+C(6)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.273e+01 1.668e+00 -1.133e-01 -7.800e-03 / CHEB/ 2.535e+01 1.274e-01 5.913e-02 6.856e-04 / CHEB/ -9.144e-02 2.429e-02 3.129e-03 -3.966e-03 / CHEB/ -2.900e-02 -7.105e-03 -9.546e-04 1.798e-03 / CHEB/ -2.429e-02 7.078e-03 7.604e-04 -6.591e-04 / CHEB/ -1.534e-02 7.610e-03 6.082e-04 -1.012e-03 / | |||||||||||||||||||
| 1044. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = -12.16 G298 (kcal/mol) = -69.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(495), C2H2(23); ! Estimated from node Root_N-4R->F S(495)+S(127)=C2H2(23)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 3911. | ![]() |
⇔ | ![]() |
PDepNetwork #502 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = -0.78 G298 (kcal/mol) = -2.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #502 ! Flux pairs: S(495), S(129); S(495)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.138e+00 2.458e+00 -8.085e-02 5.860e-03 / CHEB/ 1.203e+01 6.638e-01 -7.032e-02 -8.658e-03 / CHEB/ -2.604e-01 2.921e-01 1.498e-02 -1.162e-02 / CHEB/ -2.154e-01 7.759e-02 2.668e-02 -7.653e-04 / CHEB/ -1.392e-01 5.607e-03 1.109e-02 3.541e-03 / CHEB/ -7.376e-02 -7.190e-03 1.099e-03 1.892e-03 / | |||||||||||||||||||
| 9125. | + ![]() |
⇔ | ![]() |
PDepNetwork #710 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -23.03 G298 (kcal/mol) = -1.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #710 ! Flux pairs: BR(90), S(129); C2H2(23), S(129); BR(90)+C2H2(23)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+00 5.092e-01 -8.154e-02 5.451e-03 / CHEB/ 1.007e+01 7.322e-01 -6.442e-02 -1.012e-02 / CHEB/ -3.203e-01 3.124e-01 2.366e-02 -1.138e-02 / CHEB/ -1.820e-01 7.593e-02 3.048e-02 5.591e-04 / CHEB/ -8.103e-02 1.405e-03 1.089e-02 4.158e-03 / CHEB/ -2.991e-02 -9.100e-03 1.523e-04 1.729e-03 / | |||||||||||||||||||
| 3853. | + ![]() |
⇔ | + ![]() |
PDepNetwork #304 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #304 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.204e+01 -2.034e-02 -1.399e-02 -7.617e-03 / CHEB/ 2.038e+01 1.462e-02 9.993e-03 5.379e-03 / CHEB/ 2.585e-01 6.473e-04 4.789e-04 2.916e-04 / CHEB/ 4.817e-02 3.848e-04 2.669e-04 1.474e-04 / CHEB/ 2.901e-03 2.174e-04 1.511e-04 8.367e-05 / CHEB/ -7.012e-03 1.290e-04 8.965e-05 4.962e-05 / DUPLICATE | |||||||||||||||||||
| 3889. | + ![]() |
⇔ | + ![]() |
PDepNetwork #303 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #303 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -2.253e-02 -1.548e-02 -8.413e-03 / CHEB/ 2.113e+01 1.558e-02 1.063e-02 5.702e-03 / CHEB/ 1.695e-01 1.097e-03 7.925e-04 4.660e-04 / CHEB/ 1.215e-03 8.248e-04 5.706e-04 3.136e-04 / CHEB/ -2.618e-02 4.964e-04 3.444e-04 1.902e-04 / CHEB/ -2.508e-02 2.775e-04 1.928e-04 1.067e-04 / DUPLICATE | |||||||||||||||||||
| 3906. | ![]() |
⇔ | + ![]() |
PDepNetwork #502 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 22.25 G298 (kcal/mol) = -0.83 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #502 ! Flux pairs: S(495), BR(90); S(495), C2H2(23); S(495)(+M)=BR(90)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.135e+00 1.644e+00 -1.229e-01 -1.939e-02 / CHEB/ 1.464e+00 2.977e-01 8.781e-02 2.904e-03 / CHEB/ -9.796e-02 2.935e-02 1.293e-02 5.101e-03 / CHEB/ -5.933e-02 3.761e-03 3.857e-03 2.227e-03 / CHEB/ -5.304e-02 2.967e-03 2.774e-03 1.397e-03 / CHEB/ -3.740e-02 7.700e-04 1.493e-03 8.477e-04 / | |||||||||||||||||||
| 4020. | ![]() |
⇔ | ![]() |
PDepNetwork #503 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.95
S298 (cal/mol*K) = -4.05 G298 (kcal/mol) = -43.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #503 ! Flux pairs: C3HF3(637), CF3CCH(84); C3HF3(637)(+M)=CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.719e+00 1.426e+00 -2.098e-01 -2.630e-02 / CHEB/ 1.983e+00 3.774e-01 9.566e-02 -2.089e-02 / CHEB/ -2.152e-01 3.678e-02 9.568e-03 1.033e-03 / CHEB/ -5.741e-02 2.540e-03 8.607e-04 1.592e-03 / CHEB/ -5.562e-02 1.344e-02 6.502e-03 2.113e-03 / CHEB/ -4.512e-02 1.052e-02 6.754e-03 2.342e-03 / | |||||||||||||||||||
| 4051. | ![]() |
⇔ | + ![]() |
PDepNetwork #503 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 79.05
S298 (cal/mol*K) = 37.95 G298 (kcal/mol) = 67.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #503 ! Flux pairs: C3HF3(637), CF3(45); C3HF3(637), C2H(22); C3HF3(637)(+M)=CF3(45)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.880e+01 3.901e-01 -2.197e-02 -9.849e-03 / CHEB/ 2.536e+01 6.171e-01 -5.220e-02 -1.555e-02 / CHEB/ 4.329e-01 2.463e-01 -6.997e-02 -8.314e-03 / CHEB/ 2.551e-01 -4.548e-02 -5.031e-02 6.420e-03 / CHEB/ 4.850e-04 -1.129e-01 -4.236e-03 1.531e-02 / CHEB/ -8.688e-02 -2.866e-02 2.171e-02 5.541e-03 / | |||||||||||||||||||
| 4102. | + ![]() |
⇔ | + ![]() |
PDepNetwork #332 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.88
S298 (cal/mol*K) = 0.56 G298 (kcal/mol) = 68.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #332 ! Flux pairs: CH2CO(28), CH2CHO(35); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.418e+01 -1.716e-04 -1.194e-04 -6.628e-05 / CHEB/ 3.461e+01 -1.470e-04 -1.023e-04 -5.677e-05 / CHEB/ 5.492e-01 -9.469e-05 -6.589e-05 -3.657e-05 / CHEB/ 1.588e-01 -3.530e-05 -2.457e-05 -1.363e-05 / CHEB/ 3.347e-02 -3.836e-06 -2.668e-06 -1.480e-06 / CHEB/ -2.322e-03 9.268e-06 6.450e-06 3.580e-06 / DUPLICATE | |||||||||||||||||||
| 359. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -7.88 G298 (kcal/mol) = -59.23 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(130)=O2(4)+2-BTP(1) 8.530620e+19 -2.536 0.000 | |||||||||||||||||||
| 367. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.74
S298 (cal/mol*K) = 29.57 G298 (kcal/mol) = 101.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), H(8); 2-BTP(1), S(130); 2-BTP(1)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.020e+01 4.293e-01 -6.376e-02 5.435e-03 / CHEB/ 3.477e+01 6.789e-01 -9.202e-02 -1.825e-03 / CHEB/ -3.576e-01 3.603e-01 -4.252e-02 -9.250e-03 / CHEB/ -1.519e-01 1.361e-01 3.827e-04 -1.007e-02 / CHEB/ -8.279e-02 4.997e-02 2.123e-02 -9.624e-03 / CHEB/ -5.325e-02 2.269e-02 2.048e-02 -6.901e-03 / | |||||||||||||||||||
| 528. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 5.96 G298 (kcal/mol) = 4.76 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); H(8), H2(10); ! Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] ! family: H_Abstraction H(8)+2-BTP(1)=H2(10)+S(130) 8.000000e+14 0.000 14.340 | |||||||||||||||||||
| 540. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -7.62 G298 (kcal/mol) = -5.67 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C OH(2)+S(130)=O(9)+2-BTP(1) 1.286260e+01 3.394 1.790 | |||||||||||||||||||
| 616. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.22
S298 (cal/mol*K) = -3.45 G298 (kcal/mol) = -22.20 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0_Ext-4C-R ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+S(130)=HO2(13)+2-BTP(1) 1.013906e+13 -0.120 0.000 | |||||||||||||||||||
| 700. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.06
S298 (cal/mol*K) = -8.55 G298 (kcal/mol) = -92.51 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(130), 2-BTP(1); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(130)=CO(15)+2-BTP(1) 2.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 871. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -0.83 G298 (kcal/mol) = -22.19 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2O(20), HCO(17); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(130)=HCO(17)+2-BTP(1) 3.190300e+00 3.389 0.617 | |||||||||||||||||||
| 903. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = -0.26 G298 (kcal/mol) = -5.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+S(130)=CH3(19)+2-BTP(1) 1.152292e-01 4.453 4.003 | |||||||||||||||||||
| 995. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -8.22 G298 (kcal/mol) = -78.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+S(130)=CH2O(20)+2-BTP(1) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 996. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.75
S298 (cal/mol*K) = -5.86 G298 (kcal/mol) = -88.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(130)=CH2O(20)+2-BTP(1) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 1042. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.98
S298 (cal/mol*K) = -9.98 G298 (kcal/mol) = -72.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(130)=C2H2(23)+2-BTP(1) 2.768720e+13 -0.304 0.000 | |||||||||||||||||||
| 1083. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = -3.67 G298 (kcal/mol) = -4.49 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH3OH(26), CH3O(27); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_5R!H->C_Ext-4C-R CH3OH(26)+S(130)=CH3O(27)+2-BTP(1) 3.004690e-02 3.777 19.546 | |||||||||||||||||||
| 1161. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.79
S298 (cal/mol*K) = -5.98 G298 (kcal/mol) = -66.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(130)=CH2CO(28)+2-BTP(1) 2.038869e+18 -1.804 0.745 | |||||||||||||||||||
| 1162. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.30
S298 (cal/mol*K) = -3.91 G298 (kcal/mol) = -72.13 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(130)=CH2CO(28)+2-BTP(1) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 1197. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.30
S298 (cal/mol*K) = 1.28 G298 (kcal/mol) = -0.68 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H4(30), C2H3(29); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN- ! R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_Ext-4C-R_Sp-6R!H-4C_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 C2H4(30)+S(130)=C2H3(29)+2-BTP(1) 1.789944e-02 4.534 6.566 | |||||||||||||||||||
| 1233. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.70
S298 (cal/mol*K) = -7.81 G298 (kcal/mol) = -72.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(130)=C2H4(30)+2-BTP(1) 4.560000e+14 -0.700 0.000 | |||||||||||||||||||
| 1262. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.99
S298 (cal/mol*K) = 1.14 G298 (kcal/mol) = -10.33 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 C2H6(31)+S(130)=C2H5(32)+2-BTP(1) 1.676058e-03 4.593 3.273 | |||||||||||||||||||
| 1286. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = -3.38 G298 (kcal/mol) = -14.86 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 3.0 CH3CHO(36)+S(130)=CH2CHO(35)+2-BTP(1) 4.087830e+05 2.227 10.354 | |||||||||||||||||||
| 1350. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = 3.28 G298 (kcal/mol) = -9.00 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); OH(2), H2O(5); ! Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] ! family: H_Abstraction OH(2)+2-BTP(1)=H2O(5)+S(130) 5.000000e+13 0.000 5.980 | |||||||||||||||||||
| 1443. | ![]() |
⇔ | + ![]() |
PDepNetwork #25 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.26
S298 (cal/mol*K) = 24.46 G298 (kcal/mol) = 28.97 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), H(8); S(132), S(130); S(132)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.454e+00 5.882e-01 -8.808e-02 1.033e-02 / CHEB/ 1.237e+01 8.050e-01 -5.391e-02 -2.354e-02 / CHEB/ 1.135e-01 3.578e-01 -1.236e-02 -1.627e-02 / CHEB/ 4.826e-02 8.476e-02 1.355e-02 -4.696e-03 / CHEB/ 3.431e-02 8.797e-03 2.510e-02 -3.678e-03 / CHEB/ -1.649e-02 2.811e-03 1.731e-02 -2.998e-03 / | |||||||||||||||||||
| 1575. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74 G298 (kcal/mol) = -66.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.359246e+18 -1.804 0.641 DUPLICATE | |||||||||||||||||||
| 1580. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74 G298 (kcal/mol) = -66.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000 DUPLICATE | |||||||||||||||||||
| 1797. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -7.81 G298 (kcal/mol) = -21.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(130)=BR(90)+2-BTP(1) 1.891990e+10 -0.120 1.451 | |||||||||||||||||||
| 1957. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.92
S298 (cal/mol*K) = -0.94 G298 (kcal/mol) = -4.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] ! family: H_Abstraction CHF3(42)+S(130)=CF3(45)+2-BTP(1) 1.345500e-06 5.298 3.999 | |||||||||||||||||||
| 1991. | ![]() |
⇔ | + ![]() |
PDepNetwork #449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 54.60
S298 (cal/mol*K) = 17.37 G298 (kcal/mol) = 49.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), H(8); S(164), S(130); S(164)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.283e+01 -1.350e+00 -1.401e-01 3.983e-02 / CHEB/ 1.771e+01 9.022e-01 -1.352e-01 9.311e-03 / CHEB/ 1.232e-02 4.442e-01 -6.056e-02 -9.575e-03 / CHEB/ -9.700e-03 1.549e-01 -1.124e-02 -1.025e-02 / CHEB/ -6.142e-02 5.822e-02 1.163e-02 -9.238e-03 / CHEB/ -7.479e-02 3.444e-02 1.012e-02 -6.231e-03 / | |||||||||||||||||||
| 4139. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = 1.74 G298 (kcal/mol) = 8.31 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(130)=BrO2(145)+CF3CCH(84) 3.832360e+15 -0.546 20.885 | |||||||||||||||||||
| 4823. | + ![]() |
⇔ | ![]() |
PDepNetwork #528 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = -26.67 G298 (kcal/mol) = -1.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #528 ! Flux pairs: BR(90), S(130); CF3CCH(84), S(130); BR(90)+CF3CCH(84)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.053e+01 1.311e+00 -1.416e-01 -1.523e-02 / CHEB/ -4.280e-01 6.482e-01 7.901e-02 -9.161e-03 / CHEB/ -1.442e-01 4.468e-02 3.975e-02 9.391e-03 / CHEB/ -7.456e-02 -5.271e-03 1.105e-02 5.181e-03 / CHEB/ -5.572e-02 -2.270e-03 4.340e-03 2.804e-03 / CHEB/ -2.020e-02 -7.571e-03 -7.851e-04 1.218e-03 / | |||||||||||||||||||
| 899. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = -4.96 G298 (kcal/mol) = -7.00 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); CBr(425), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R CBr(425)+S(127)=CH3(19)+2-BTP(1) 2.665100e+03 3.028 5.005 | |||||||||||||||||||
| 4160. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.79
S298 (cal/mol*K) = -4.39 G298 (kcal/mol) = -58.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(144)=CBr(425)+2-BTP(1) 1.916180e+15 -0.546 0.396 | |||||||||||||||||||
| 4161. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -4.52 G298 (kcal/mol) = -68.22 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: CH3(19), CBr(425); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C BrO2(145)+CH3(19)=O2(4)+CBr(425) 2.940360e+06 2.235 0.000 | |||||||||||||||||||
| 4163. | ![]() |
⇔ | + ![]() |
PDepNetwork #506 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.38
S298 (cal/mol*K) = 33.94 G298 (kcal/mol) = 92.26 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #506 ! Flux pairs: CBr(425), HBR(92); CBr(425), CH2(S)(25); CBr(425)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.727e+01 1.454e+00 -2.501e-01 -4.717e-02 / CHEB/ 3.192e+01 3.046e-01 1.114e-01 -3.331e-03 / CHEB/ -4.290e-01 9.460e-02 4.695e-02 1.010e-02 / CHEB/ -2.309e-01 2.119e-02 1.458e-02 6.701e-03 / CHEB/ -1.079e-01 2.171e-03 2.938e-03 2.444e-03 / CHEB/ -4.814e-02 -1.040e-03 -2.046e-05 5.212e-04 / | |||||||||||||||||||
| 6224. | + ![]() |
⇔ | ![]() |
PDepNetwork #557 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -29.45 G298 (kcal/mol) = -61.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #557 ! Flux pairs: BR(90), CBr(425); CH3(19), CBr(425); BR(90)+CH3(19)(+M)=CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 2.691e-01 -8.824e-02 1.606e-02 / CHEB/ 3.394e-01 3.899e-01 -9.558e-02 -6.686e-04 / CHEB/ -1.831e-01 2.335e-01 -3.511e-02 -1.125e-02 / CHEB/ -9.900e-02 1.154e-01 -2.655e-03 -9.916e-03 / CHEB/ -5.843e-02 4.835e-02 6.845e-03 -4.748e-03 / CHEB/ -3.270e-02 1.679e-02 6.292e-03 -1.035e-03 / | |||||||||||||||||||
| 4228. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.89
S298 (cal/mol*K) = 0.07 G298 (kcal/mol) = -45.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(127)=HBR(92)+CF3CCH(84) 3.976960e+09 1.243 0.000 | |||||||||||||||||||
| 4229. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.95
S298 (cal/mol*K) = 4.91 G298 (kcal/mol) = -79.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(130)=HBR(92)+CF3CCH(84) 8.953050e+16 -1.200 0.398 | |||||||||||||||||||
| 9431. | + ![]() |
⇔ | + ![]() |
PDepNetwork #723 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -8.10 G298 (kcal/mol) = -33.99 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), CF3CCH(84); CF2(43), HBR(92); CF2(43)+S(125)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.828e+00 -3.815e-01 -1.085e-01 -1.431e-02 / CHEB/ 1.265e+01 -1.233e-01 -1.120e-02 7.352e-03 / CHEB/ -1.005e+00 2.335e-01 1.352e-02 -1.638e-02 / CHEB/ -3.138e-01 9.519e-02 -9.591e-03 -3.241e-03 / CHEB/ -1.532e-01 2.045e-02 1.764e-02 2.196e-04 / CHEB/ -1.018e-01 1.210e-02 1.093e-02 -5.883e-03 / | |||||||||||||||||||
| 4249. | + ![]() |
⇔ | + ![]() |
PDepNetwork #507 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 45.89
S298 (cal/mol*K) = -0.07 G298 (kcal/mol) = 45.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(127); HBR(92), BR(90); HBR(92)+CF3CCH(84)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.445e+01 -1.694e+00 -4.607e-02 2.726e-03 / CHEB/ 2.024e+01 5.512e-01 -7.915e-02 2.724e-03 / CHEB/ 6.949e-01 3.990e-01 -4.810e-02 -3.139e-03 / CHEB/ 1.925e-02 2.268e-01 -1.555e-02 -7.729e-03 / CHEB/ -6.429e-02 9.475e-02 6.069e-03 -8.694e-03 / CHEB/ -4.498e-02 2.260e-02 1.422e-02 -6.802e-03 / | |||||||||||||||||||
| 4250. | + ![]() |
⇔ | + ![]() |
PDepNetwork #507 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.76
S298 (cal/mol*K) = 10.35 G298 (kcal/mol) = 66.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(129); HBR(92), CF3(45); HBR(92)+CF3CCH(84)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.722e+01 -1.525e+00 -4.645e-02 1.418e-03 / CHEB/ 2.413e+01 7.701e-01 -7.041e-02 -2.757e-03 / CHEB/ 3.514e-01 4.136e-01 -3.088e-02 -8.147e-03 / CHEB/ 8.956e-02 1.408e-01 1.072e-03 -9.277e-03 / CHEB/ 1.592e-02 2.371e-02 1.643e-02 -7.499e-03 / CHEB/ -1.968e-02 -5.869e-03 1.827e-02 -4.337e-03 / | |||||||||||||||||||
| 4251. | + ![]() |
⇔ | + ![]() |
PDepNetwork #507 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 77.95
S298 (cal/mol*K) = -4.91 G298 (kcal/mol) = 79.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(130); HBR(92), H(8); HBR(92)+CF3CCH(84)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.163e+01 -1.364e+00 -3.721e-02 -1.764e-04 / CHEB/ 2.642e+01 8.938e-01 -5.947e-02 -8.404e-03 / CHEB/ 5.611e-01 3.170e-01 -2.507e-02 -6.130e-03 / CHEB/ 2.290e-01 4.523e-02 1.195e-02 -6.811e-03 / CHEB/ 4.232e-02 -2.291e-03 1.957e-02 -5.796e-03 / CHEB/ -2.512e-02 -5.868e-03 1.463e-02 -1.038e-03 / | |||||||||||||||||||
| 3185. | + ![]() |
⇔ | ![]() |
PDepNetwork #454 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.67
S298 (cal/mol*K) = -36.49 G298 (kcal/mol) = -29.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #454 ! Flux pairs: O2(4), CF3O2(820); CF3(45), CF3O2(820); O2(4)+CF3(45)(+M)=CF3O2(820)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.159e+01 8.259e-01 -1.395e-01 8.262e-03 / CHEB/ -1.098e+00 7.747e-01 1.103e-02 -2.617e-02 / CHEB/ -5.156e-01 2.290e-01 5.413e-02 -2.702e-03 / CHEB/ -1.960e-01 3.539e-02 2.177e-02 5.517e-03 / CHEB/ -4.959e-02 -1.232e-02 2.369e-03 2.698e-03 / CHEB/ 2.946e-03 -1.346e-02 -2.701e-03 1.269e-04 / | |||||||||||||||||||
| 4385. | + ![]() |
⇔ | + ![]() |
PDepNetwork #515 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #515 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.785e+00 -9.872e-03 -6.814e-03 -3.730e-03 / CHEB/ 3.337e+00 9.583e-03 6.590e-03 3.586e-03 / CHEB/ -1.314e-01 -1.290e-03 -8.727e-04 -4.617e-04 / CHEB/ -2.218e-02 -2.789e-04 -1.957e-04 -1.101e-04 / CHEB/ -9.292e-03 -3.779e-05 -2.647e-05 -1.485e-05 / CHEB/ -1.025e-02 4.548e-05 3.144e-05 1.726e-05 / DUPLICATE | |||||||||||||||||||
| 4405. | + ![]() |
⇔ | + ![]() |
PDepNetwork #514 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #514 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.248e+01 -2.278e-03 -1.583e-03 -8.774e-04 / CHEB/ 2.711e+01 1.557e-03 1.081e-03 5.983e-04 / CHEB/ -8.207e-02 -2.095e-04 -1.451e-04 -7.993e-05 / CHEB/ -2.599e-02 2.316e-05 1.598e-05 8.752e-06 / CHEB/ -1.192e-02 1.171e-05 8.152e-06 4.530e-06 / CHEB/ -4.857e-03 1.801e-06 1.256e-06 6.997e-07 / DUPLICATE | |||||||||||||||||||
| 4429. | + ![]() |
⇔ | + ![]() |
PDepNetwork #513 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #513 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.694e+00 -2.245e-02 -1.543e-02 -8.391e-03 / CHEB/ 5.403e+00 1.465e-02 9.994e-03 5.361e-03 / CHEB/ 3.214e-01 5.688e-04 4.253e-04 2.628e-04 / CHEB/ 8.914e-02 4.452e-04 3.076e-04 1.687e-04 / CHEB/ 2.239e-02 2.591e-04 1.797e-04 9.922e-05 / CHEB/ 2.463e-03 1.510e-04 1.048e-04 5.790e-05 / DUPLICATE | |||||||||||||||||||
| 4451. | + ![]() |
⇔ | + ![]() |
PDepNetwork #516 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = 4.53 G298 (kcal/mol) = 33.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #516 ! Flux pairs: CH2CO(28), HCCO(21); O2(157), HO2(13); O2(157)+CH2CO(28)(+M)=HO2(13)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.684e+01 -2.048e-05 -1.426e-05 -7.916e-06 / CHEB/ 2.167e+01 1.886e-05 1.313e-05 7.289e-06 / CHEB/ 5.412e-01 -6.479e-06 -4.510e-06 -2.504e-06 / CHEB/ 1.737e-01 4.810e-07 3.348e-07 1.859e-07 / CHEB/ 5.593e-02 -1.974e-07 -1.374e-07 -7.627e-08 / CHEB/ 1.932e-02 -5.104e-08 -3.553e-08 -1.973e-08 / | |||||||||||||||||||
| 4487. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(164); O(9), O(9); O(9)+2-BTP(1)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.864e+00 -2.587e-02 -1.761e-02 -9.412e-03 / CHEB/ 1.936e+01 2.435e-02 1.647e-02 8.708e-03 / CHEB/ 2.136e-01 1.228e-03 8.900e-04 5.261e-04 / CHEB/ -1.459e-02 -1.110e-03 -7.234e-04 -3.569e-04 / CHEB/ 8.976e-03 -1.185e-04 -8.768e-05 -5.328e-05 / CHEB/ 1.733e-02 -1.067e-03 -7.243e-04 -3.858e-04 / | |||||||||||||||||||
| 46428. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = 6.12 G298 (kcal/mol) = -34.78 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(4); O(9)+S(161)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.724e+00 -1.860e-02 -1.279e-02 -6.961e-03 / CHEB/ 6.947e+00 1.694e-02 1.160e-02 6.261e-03 / CHEB/ 1.131e-01 9.800e-04 7.174e-04 4.303e-04 / CHEB/ -7.098e-03 1.417e-04 1.006e-04 5.762e-05 / CHEB/ -9.138e-03 -1.806e-04 -1.243e-04 -6.764e-05 / CHEB/ 2.948e-03 -2.091e-04 -1.449e-04 -7.986e-05 / | |||||||||||||||||||
| 46426. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.42
S298 (cal/mol*K) = 6.12 G298 (kcal/mol) = -12.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(157); O(9)+S(161)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.104e+00 -1.875e-02 -1.289e-02 -7.015e-03 / CHEB/ 6.571e+00 1.690e-02 1.157e-02 6.246e-03 / CHEB/ -5.447e-03 1.027e-03 7.496e-04 4.478e-04 / CHEB/ -3.404e-02 1.962e-04 1.383e-04 7.841e-05 / CHEB/ -1.706e-02 -1.436e-04 -9.855e-05 -5.341e-05 / CHEB/ -1.320e-03 -1.950e-04 -1.350e-04 -7.435e-05 / | |||||||||||||||||||
| 2457. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32 G298 (kcal/mol) = -17.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.363e+00 -1.706e-02 -1.174e-02 -6.397e-03 / CHEB/ 2.153e+00 1.622e-02 1.112e-02 6.015e-03 / CHEB/ 2.975e-01 5.778e-04 4.368e-04 2.740e-04 / CHEB/ 1.618e-02 -1.908e-04 -1.301e-04 -6.980e-05 / CHEB/ -3.635e-04 -3.131e-04 -2.167e-04 -1.192e-04 / CHEB/ 6.916e-03 -1.842e-04 -1.281e-04 -7.104e-05 / DUPLICATE | |||||||||||||||||||
| 2502. | + ![]() |
⇔ | + ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32 G298 (kcal/mol) = -17.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.364e+00 -1.706e-02 -1.174e-02 -6.395e-03 / CHEB/ 2.157e+00 1.622e-02 1.112e-02 6.018e-03 / CHEB/ 2.997e-01 5.852e-04 4.419e-04 2.768e-04 / CHEB/ 1.816e-02 -1.883e-04 -1.284e-04 -6.882e-05 / CHEB/ 9.857e-04 -3.114e-04 -2.155e-04 -1.185e-04 / CHEB/ 7.828e-03 -1.837e-04 -1.278e-04 -7.086e-05 / DUPLICATE | |||||||||||||||||||
| 4489. | + ![]() |
⇔ | ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -34.08 G298 (kcal/mol) = -76.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: O(9), S(161); 2-BTP(1), S(161); O(9)+2-BTP(1)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.138e+01 8.734e-01 -1.752e-01 2.559e-02 / CHEB/ -2.978e-01 8.587e-01 2.486e-02 -5.064e-02 / CHEB/ -4.997e-01 2.823e-01 8.745e-02 -1.236e-02 / CHEB/ -2.218e-01 2.049e-02 4.453e-02 1.273e-02 / CHEB/ -3.943e-02 -5.940e-02 6.175e-03 1.202e-02 / CHEB/ 2.789e-02 -4.365e-02 -1.221e-02 3.768e-03 / | |||||||||||||||||||
| 410. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.17
S298 (cal/mol*K) = -4.70 G298 (kcal/mol) = 37.57 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(162); O2(4), BR(90); O2(4)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.428e+00 -5.056e-04 -3.518e-04 -1.953e-04 / CHEB/ 1.272e+01 1.094e-04 7.615e-05 4.226e-05 / CHEB/ -7.722e-02 3.028e-05 2.107e-05 1.170e-05 / CHEB/ -7.760e-02 6.884e-05 4.790e-05 2.658e-05 / CHEB/ -5.685e-02 4.645e-05 3.232e-05 1.794e-05 / CHEB/ -3.142e-02 2.109e-05 1.468e-05 8.147e-06 / | |||||||||||||||||||
| 1517. | + ![]() |
⇔ | + ![]() |
PDepNetwork #433 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.63
S298 (cal/mol*K) = -4.70 G298 (kcal/mol) = 15.03 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #433 ! Flux pairs: 2-BTP(1), S(162); O2(157), BR(90); O2(157)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.186e+00 -5.044e-04 -3.510e-04 -1.948e-04 / CHEB/ 5.923e+00 1.173e-04 8.159e-05 4.528e-05 / CHEB/ 9.544e-02 4.306e-05 2.996e-05 1.663e-05 / CHEB/ -2.358e-02 7.907e-05 5.502e-05 3.053e-05 / CHEB/ -3.701e-02 4.994e-05 3.475e-05 1.928e-05 / CHEB/ -2.114e-02 1.911e-05 1.330e-05 7.382e-06 / | |||||||||||||||||||
| 2414. | + ![]() |
⇔ | + ![]() |
PDepNetwork #79 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = -4.77 G298 (kcal/mol) = -0.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #79 ! Flux pairs: 2-BTP(1), S(162); HO2(13), HBR(92); HO2(13)+2-BTP(1)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.012e+01 -8.112e-05 -5.646e-05 -3.135e-05 / CHEB/ 1.353e+01 2.185e-05 1.521e-05 8.445e-06 / CHEB/ 8.199e-01 -9.423e-06 -6.558e-06 -3.641e-06 / CHEB/ 2.780e-01 -2.037e-05 -1.418e-05 -7.872e-06 / CHEB/ 9.896e-02 -3.890e-06 -2.707e-06 -1.503e-06 / CHEB/ 3.715e-02 4.768e-06 3.318e-06 1.842e-06 / | |||||||||||||||||||
| 2503. | + ![]() |
⇔ | + ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -16.90 G298 (kcal/mol) = -14.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(162); O2(4), BR(90); O2(4)+S(164)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.110e+01 -6.221e-04 -4.329e-04 -2.403e-04 / CHEB/ 1.227e-01 2.470e-04 1.719e-04 9.536e-05 / CHEB/ -1.534e-01 1.133e-04 7.887e-05 4.377e-05 / CHEB/ -9.890e-02 7.987e-05 5.557e-05 3.084e-05 / CHEB/ -4.602e-02 2.130e-05 1.482e-05 8.229e-06 / CHEB/ -1.263e-02 -5.422e-06 -3.769e-06 -2.089e-06 / | |||||||||||||||||||
| 3681. | + ![]() |
⇔ | ![]() |
PDepNetwork #496 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -39.11 G298 (kcal/mol) = -30.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #496 ! Flux pairs: O2(4), S(162); S(127), S(162); O2(4)+S(127)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.178e+01 9.807e-01 -1.528e-01 2.151e-02 / CHEB/ -1.135e+00 5.716e-01 4.948e-02 -3.310e-02 / CHEB/ -5.295e-01 2.123e-01 1.552e-02 -5.355e-03 / CHEB/ -3.059e-01 9.756e-02 1.915e-02 8.652e-04 / CHEB/ -1.746e-01 4.134e-02 1.902e-02 1.989e-03 / CHEB/ -6.915e-02 1.739e-03 6.029e-03 1.737e-03 / | |||||||||||||||||||
| 4582. | ![]() |
⇔ | + ![]() |
PDepNetwork #523 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 35.65
S298 (cal/mol*K) = 34.54 G298 (kcal/mol) = 25.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #523 ! Flux pairs: S(162), O(9); S(162), S(1329); S(162)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.198e-01 7.488e-01 -5.691e-02 4.401e-03 / CHEB/ 1.009e+01 8.334e-01 -3.450e-02 -1.211e-02 / CHEB/ -6.801e-01 2.784e-01 1.695e-02 -6.616e-03 / CHEB/ -3.599e-01 8.671e-02 2.543e-02 7.678e-04 / CHEB/ -1.866e-01 2.705e-02 1.928e-02 2.077e-03 / CHEB/ -6.921e-02 -8.058e-03 5.815e-03 1.999e-03 / | |||||||||||||||||||
| 3686. | + ![]() |
⇔ | ![]() |
PDepNetwork #496 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.48
S298 (cal/mol*K) = -39.15 G298 (kcal/mol) = -23.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #496 ! Flux pairs: O2(4), S(1331); S(127), S(1331); O2(4)+S(127)(+M)=S(1331)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.127e+01 6.506e-01 -3.571e-01 -4.612e-02 / CHEB/ -1.125e+00 7.601e-01 1.302e-01 -2.080e-02 / CHEB/ -7.196e-01 3.070e-01 6.698e-02 3.439e-03 / CHEB/ -2.514e-01 1.044e-01 3.338e-02 6.889e-03 / CHEB/ -4.612e-02 9.711e-03 1.306e-02 5.541e-03 / CHEB/ -1.822e-02 -1.204e-02 2.542e-03 2.374e-03 / | |||||||||||||||||||
| 4629. | ![]() |
⇔ | ![]() |
PDepNetwork #525 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = 0.03 G298 (kcal/mol) = -7.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #525 ! Flux pairs: S(1331), S(162); S(1331)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.713e+00 1.391e+00 -2.555e-01 -2.216e-02 / CHEB/ 2.175e-01 8.186e-01 9.057e-02 -4.934e-02 / CHEB/ -5.547e-01 3.317e-01 6.362e-02 3.577e-03 / CHEB/ -3.162e-01 1.501e-01 2.050e-02 9.694e-03 / CHEB/ -1.708e-01 6.032e-02 2.871e-03 5.974e-03 / CHEB/ -1.016e-01 3.341e-02 1.405e-03 -1.182e-05 / | |||||||||||||||||||
| 4665. | ![]() |
⇔ | + ![]() |
PDepNetwork #525 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.62
S298 (cal/mol*K) = 34.58 G298 (kcal/mol) = 18.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #525 ! Flux pairs: S(1331), O(9); S(1331), S(1329); S(1331)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.749e+00 4.129e-01 -2.683e-01 -6.035e-02 / CHEB/ 7.824e+00 1.043e+00 5.272e-02 -9.679e-04 / CHEB/ -8.912e-01 3.628e-01 7.076e-02 2.226e-03 / CHEB/ -3.036e-01 8.352e-02 3.954e-02 7.194e-03 / CHEB/ -5.339e-02 -9.016e-03 1.321e-02 5.786e-03 / CHEB/ -1.418e-02 -2.305e-02 2.266e-03 2.579e-03 / | |||||||||||||||||||
| 4761. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = 1.89 G298 (kcal/mol) = -47.88 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1329); O(9), BR(90); O(9)+2-BTP(1)(+M)=BR(90)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.020e+01 -7.577e-01 -5.106e-02 6.372e-02 / CHEB/ -2.766e-01 6.711e-01 -6.255e-02 -9.368e-02 / CHEB/ -6.729e-01 1.660e-01 9.466e-02 -3.962e-03 / CHEB/ -2.278e-01 -7.633e-03 4.789e-02 2.942e-02 / CHEB/ -9.164e-02 -6.599e-02 -1.303e-02 1.249e-02 / CHEB/ -4.738e-02 -3.368e-02 -2.109e-02 -4.633e-03 / | |||||||||||||||||||
| 4762. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.87
S298 (cal/mol*K) = 12.69 G298 (kcal/mol) = -33.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(559); O(9), CF3(45); O(9)+2-BTP(1)(+M)=CF3(45)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -7.718e-01 -5.100e-02 6.446e-02 / CHEB/ 2.463e+00 6.767e-01 -6.419e-02 -9.367e-02 / CHEB/ -3.924e-03 1.720e-01 9.263e-02 -5.682e-03 / CHEB/ -1.462e-02 -4.036e-03 5.001e-02 2.899e-02 / CHEB/ -1.657e-02 -6.579e-02 -1.107e-02 1.332e-02 / CHEB/ -1.885e-02 -3.505e-02 -2.105e-02 -3.957e-03 / | |||||||||||||||||||
| 4773. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.08
S298 (cal/mol*K) = -5.86 G298 (kcal/mol) = -67.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(127)=CH3(19)+CF3CCH(84) 6.020000e+13 -0.000 0.244 | |||||||||||||||||||
| 4786. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 7.69 G298 (kcal/mol) = -19.50 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); CBr(425), CH3(19); ! Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in ! Br_Abstraction/training ! This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] ! family: Br_Abstraction H(8)+CBr(425)=HBR(92)+CH3(19) 2.051190e+08 1.832 5.463 | |||||||||||||||||||
| 4795. | + ![]() |
⇔ | + ![]() |
PDepNetwork #261 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.33
S298 (cal/mol*K) = 2.50 G298 (kcal/mol) = 84.59 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #261 ! Flux pairs: CH2CO(28), HCCO(21); CH2O(20), CH3O(27); CH2O(20)+CH2CO(28)(+M)=CH3O(27)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.974e+01 -1.191e-02 -7.767e-03 -3.851e-03 / CHEB/ 3.172e+01 1.674e-02 1.081e-02 5.259e-03 / CHEB/ 5.523e-01 -6.822e-03 -4.312e-03 -2.009e-03 / CHEB/ 2.054e-01 1.427e-03 8.557e-04 3.546e-04 / CHEB/ 6.758e-02 6.497e-05 7.070e-05 6.080e-05 / CHEB/ 2.248e-02 -5.948e-05 -4.513e-05 -2.802e-05 / | |||||||||||||||||||
| 4796. | + ![]() |
⇔ | + ![]() |
PDepNetwork #261 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 176.32
S298 (cal/mol*K) = 0.63 G298 (kcal/mol) = 176.13 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #261 ! Flux pairs: CH2CO(28), C2H(22); CH2O(20), CH3O2(428); CH2O(20)+CH2CO(28)(+M)=CH3O2(428)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.128e+01 -1.091e-03 -7.592e-04 -4.212e-04 / CHEB/ 5.702e+01 -1.747e-04 -1.215e-04 -6.733e-05 / CHEB/ 2.535e-01 -5.791e-05 -4.028e-05 -2.235e-05 / CHEB/ 1.033e-01 2.693e-04 1.872e-04 1.038e-04 / CHEB/ 4.570e-02 1.688e-04 1.174e-04 6.505e-05 / CHEB/ 1.965e-02 5.008e-06 3.478e-06 1.924e-06 / | |||||||||||||||||||
| 471. | + ![]() |
⇔ | + ![]() |
PDepNetwork #4 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 4.18 G298 (kcal/mol) = 89.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #4 ! Flux pairs: 2-BTP(1), S(200); O2(4), O(9); O2(4)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.336e+01 -8.523e-03 -5.898e-03 -3.243e-03 / CHEB/ 2.961e+01 8.428e-03 5.820e-03 3.189e-03 / CHEB/ 1.982e-01 -2.594e-04 -1.688e-04 -8.303e-05 / CHEB/ 8.231e-02 -2.632e-04 -1.827e-04 -1.010e-04 / CHEB/ 4.071e-02 -1.049e-04 -7.314e-05 -4.074e-05 / CHEB/ 2.129e-02 -2.657e-05 -1.860e-05 -1.043e-05 / | |||||||||||||||||||
| 1527. | + ![]() |
⇔ | + ![]() |
PDepNetwork #432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 4.18 G298 (kcal/mol) = 66.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), S(200); O2(157), O(9); O2(157)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.408e+01 -8.562e-03 -5.925e-03 -3.258e-03 / CHEB/ 2.220e+01 8.438e-03 5.827e-03 3.193e-03 / CHEB/ 1.179e-01 -2.406e-04 -1.558e-04 -7.584e-05 / CHEB/ 5.565e-02 -2.562e-04 -1.779e-04 -9.834e-05 / CHEB/ 3.103e-02 -1.050e-04 -7.321e-05 -4.077e-05 / CHEB/ 1.732e-02 -2.813e-05 -1.968e-05 -1.102e-05 / | |||||||||||||||||||
| 2289. | + ![]() |
⇔ | + ![]() |
PDepNetwork #284 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 150.71
S298 (cal/mol*K) = 9.07 G298 (kcal/mol) = 148.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #284 ! Flux pairs: 2-BTP(1), S(200); CH2O(20), CH2(T)(18); CH2O(20)+2-BTP(1)(+M)=CH2(T)(18)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.632e+01 -1.719e-02 -1.184e-02 -6.456e-03 / CHEB/ 4.889e+01 1.441e-02 9.878e-03 5.346e-03 / CHEB/ 8.706e-02 1.032e-03 7.415e-04 4.327e-04 / CHEB/ 7.874e-03 2.268e-04 1.599e-04 9.055e-05 / CHEB/ -8.206e-03 -2.044e-06 -5.891e-07 4.354e-07 / CHEB/ -7.177e-03 -5.598e-05 -3.854e-05 -2.101e-05 / DUPLICATE | |||||||||||||||||||
| 2328. | + ![]() |
⇔ | + ![]() |
PDepNetwork #283 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 150.71
S298 (cal/mol*K) = 9.07 G298 (kcal/mol) = 148.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #283 ! Flux pairs: 2-BTP(1), S(200); CH2O(20), CH2(T)(18); CH2O(20)+2-BTP(1)(+M)=CH2(T)(18)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.673e+01 -3.771e-03 -2.620e-03 -1.450e-03 / CHEB/ 4.903e+01 7.058e-04 4.902e-04 2.711e-04 / CHEB/ 8.540e-02 9.844e-04 6.832e-04 3.775e-04 / CHEB/ -1.392e-02 5.129e-04 3.561e-04 1.969e-04 / CHEB/ -2.169e-02 1.893e-04 1.316e-04 7.289e-05 / CHEB/ -1.761e-02 4.916e-05 3.429e-05 1.910e-05 / DUPLICATE | |||||||||||||||||||
| 2454. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 34.48
S298 (cal/mol*K) = -8.02 G298 (kcal/mol) = 36.87 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), S(200); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+00 -8.303e-03 -5.746e-03 -3.160e-03 / CHEB/ 1.184e+01 8.314e-03 5.742e-03 3.147e-03 / CHEB/ 2.699e-01 -3.697e-04 -2.454e-04 -1.253e-04 / CHEB/ 9.474e-02 -2.832e-04 -1.968e-04 -1.090e-04 / CHEB/ 3.284e-02 -9.133e-05 -6.380e-05 -3.563e-05 / CHEB/ 1.285e-02 -1.481e-05 -1.042e-05 -5.895e-06 / | |||||||||||||||||||
| 3501. | + ![]() |
⇔ | + ![]() |
PDepNetwork #215 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.80
S298 (cal/mol*K) = 10.83 G298 (kcal/mol) = 95.57 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #215 ! Flux pairs: 2-BTP(1), S(200); CO2(16), CO(15); CO2(16)+2-BTP(1)(+M)=CO(15)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.124e+01 -2.270e-02 -1.558e-02 -8.450e-03 / CHEB/ 3.226e+01 1.856e-02 1.266e-02 6.793e-03 / CHEB/ -7.943e-02 1.577e-03 1.134e-03 6.631e-04 / CHEB/ -5.634e-02 5.738e-04 4.002e-04 2.230e-04 / CHEB/ -3.626e-02 3.989e-05 3.001e-05 1.871e-05 / CHEB/ -1.848e-02 -1.067e-04 -7.294e-05 -3.932e-05 / | |||||||||||||||||||
| 4486. | + ![]() |
⇔ | ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -23.77 G298 (kcal/mol) = -21.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: O(9), S(200); 2-BTP(1), S(200); O(9)+2-BTP(1)(+M)=S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.491e+00 1.048e+00 -1.373e-01 3.975e-02 / CHEB/ 1.489e+00 8.232e-01 1.040e-02 -7.631e-02 / CHEB/ 4.718e-02 2.470e-01 1.249e-01 1.138e-02 / CHEB/ -1.245e-01 -4.106e-02 2.699e-02 1.980e-02 / CHEB/ -5.751e-02 -7.743e-02 -1.506e-02 7.452e-03 / CHEB/ -1.592e-02 -3.323e-02 -1.702e-02 -1.197e-03 / | |||||||||||||||||||
| 4882. | ![]() |
⇔ | ![]() |
PDepNetwork #531 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = -10.30 G298 (kcal/mol) = -54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), S(161); S(200)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.480e+00 2.346e+00 -3.953e-02 -7.761e-04 / CHEB/ -1.075e+00 6.128e-01 -6.110e-02 -3.388e-03 / CHEB/ -6.420e-01 4.186e-01 -2.197e-02 -6.185e-03 / CHEB/ -3.636e-01 2.079e-01 1.003e-02 -5.662e-03 / CHEB/ -1.782e-01 5.815e-02 1.945e-02 -1.798e-03 / CHEB/ -5.645e-02 -1.145e-02 1.186e-02 1.927e-03 / | |||||||||||||||||||
| 4658. | + ![]() |
⇔ | + ![]() |
PDepNetwork #522 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #522 ! Flux pairs: S(161), S(200); O2(4), O2(4); O2(4)+S(161)(+M)=O2(4)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.716e+01 -5.822e-02 -3.811e-02 -1.901e-02 / CHEB/ 2.430e+01 6.626e-02 4.276e-02 2.074e-02 / CHEB/ 5.660e-02 -4.761e-03 -2.494e-03 -6.596e-04 / CHEB/ 1.480e-02 -7.502e-03 -4.842e-03 -2.348e-03 / CHEB/ 7.130e-03 2.503e-03 1.401e-03 4.778e-04 / CHEB/ 1.037e-03 -9.275e-04 -5.195e-04 -1.791e-04 / | |||||||||||||||||||
| 4866. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 142.32
S298 (cal/mol*K) = 46.28 G298 (kcal/mol) = 128.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), O(9); S(161), S(164); S(161)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.309e+01 1.968e+00 -2.194e-02 -1.172e-02 / CHEB/ 4.504e+01 2.631e-02 1.775e-02 9.349e-03 / CHEB/ -4.223e-01 4.931e-03 3.411e-03 1.874e-03 / CHEB/ -1.967e-01 -8.273e-04 -5.217e-04 -2.405e-04 / CHEB/ -1.018e-02 -1.038e-03 -7.103e-04 -3.830e-04 / CHEB/ 5.903e-02 -1.569e-03 -1.060e-03 -5.591e-04 / | |||||||||||||||||||
| 4879. | ![]() |
⇔ | + ![]() |
PDepNetwork #531 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.65
S298 (cal/mol*K) = 35.97 G298 (kcal/mol) = 73.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), O(9); S(200), S(164); S(200)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.298e+01 1.982e+00 -1.255e-02 -6.789e-03 / CHEB/ 2.714e+01 2.061e-02 1.406e-02 7.549e-03 / CHEB/ -1.486e-01 -1.958e-03 -1.276e-03 -6.300e-04 / CHEB/ -9.487e-02 -1.599e-03 -1.101e-03 -6.007e-04 / CHEB/ -5.567e-02 4.713e-04 3.066e-04 1.507e-04 / CHEB/ -1.546e-02 -5.645e-04 -3.799e-04 -1.992e-04 / | |||||||||||||||||||
| 4911. | + ![]() |
⇔ | + ![]() |
PDepNetwork #451 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #451 ! Flux pairs: 2-BTP(1), S(164); CF3(45), CF3(45); CF3(45)+2-BTP(1)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.179e+01 -3.923e-01 -1.740e-01 -3.104e-02 / CHEB/ 2.044e+01 4.752e-01 1.900e-01 1.595e-02 / CHEB/ 4.338e-01 -4.178e-02 9.779e-03 2.391e-02 / CHEB/ 1.006e-01 -5.620e-02 -2.934e-02 -5.661e-03 / CHEB/ 4.742e-02 -6.524e-04 -6.239e-03 -6.963e-03 / CHEB/ 2.490e-02 1.350e-02 6.597e-03 7.991e-04 / | |||||||||||||||||||
| 4969. | + ![]() |
⇔ | + ![]() |
PDepNetwork #237 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 82.14
S298 (cal/mol*K) = 0.60 G298 (kcal/mol) = 81.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #237 ! Flux pairs: CH2CO(28), CH2CHO(35); CH3(19), CH2(S)(25); CH3(19)+CH2CO(28)(+M)=CH2(S)(25)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.073e+01 -6.201e-02 -4.108e-02 -2.093e-02 / CHEB/ 2.604e+01 6.702e-02 4.373e-02 2.165e-02 / CHEB/ -9.316e-02 -5.260e-03 -2.814e-03 -8.075e-04 / CHEB/ -3.341e-02 -6.234e-03 -4.238e-03 -2.257e-03 / CHEB/ -1.425e-02 -1.424e-03 -1.043e-03 -6.255e-04 / CHEB/ -6.269e-03 8.762e-04 5.600e-04 2.655e-04 / | |||||||||||||||||||
| 4970. | + ![]() |
⇔ | + ![]() |
PDepNetwork #237 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 67.65
S298 (cal/mol*K) = 4.10 G298 (kcal/mol) = 66.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #237 ! Flux pairs: CH2CO(28), CH3CO(34); CH3(19), CH2(T)(18); CH3(19)+CH2CO(28)(+M)=CH2(T)(18)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.352e+01 -1.242e-01 -7.782e-02 -3.558e-02 / CHEB/ 2.178e+01 1.323e-01 8.020e-02 3.412e-02 / CHEB/ -2.559e-02 -5.412e-03 -7.873e-04 2.110e-03 / CHEB/ -1.647e-02 -1.277e-02 -8.208e-03 -3.921e-03 / CHEB/ -7.556e-03 -3.483e-03 -2.614e-03 -1.616e-03 / CHEB/ -2.862e-03 1.682e-03 9.264e-04 2.939e-04 / | |||||||||||||||||||
| 5106. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.45
S298 (cal/mol*K) = 1.83 G298 (kcal/mol) = -45.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+CH3CO(34)=HBR(92)+CH2CO(28) 3.703770e+11 0.638 5.476 | |||||||||||||||||||
| 5107. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.96
S298 (cal/mol*K) = 3.90 G298 (kcal/mol) = -51.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O BR(90)+CH2CHO(35)=HBR(92)+CH2CO(28) 1.000000e+13 0.000 1.038 | |||||||||||||||||||
| 5110. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.39
S298 (cal/mol*K) = 7.00 G298 (kcal/mol) = -74.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(559)=HBR(92)+CH2CO(28) 8.953050e+16 -1.200 0.752 | |||||||||||||||||||
| 5122. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.81
S298 (cal/mol*K) = -4.39 G298 (kcal/mol) = -63.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(127)=CH2CO(28)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 5132. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.25
S298 (cal/mol*K) = -4.47 G298 (kcal/mol) = -75.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); OH(2), H2O(5); ! Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] ! family: Disproportionation OH(2)+S(127)=H2O(5)+CF3CCH(84) 5.000000e+13 0.000 4.780 | |||||||||||||||||||
| 5134. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -6.80 G298 (kcal/mol) = -62.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF3(45), CHF3(42); ! Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+S(127)=CHF3(42)+CF3CCH(84) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 5139. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = -2.78 G298 (kcal/mol) = -59.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(130)=CBr(425)+CF3CCH(84) 1.916180e+15 -0.546 0.340 | |||||||||||||||||||
| 4910. | + ![]() |
⇔ | ![]() |
PDepNetwork #451 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = -32.83 G298 (kcal/mol) = -29.33 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #451 ! Flux pairs: CF3(45), S(814); 2-BTP(1), S(814); CF3(45)+2-BTP(1)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.713e+00 4.246e-01 -5.929e-02 8.568e-04 / CHEB/ 2.148e+00 7.266e-01 -8.323e-02 -4.211e-03 / CHEB/ -2.265e-01 4.503e-01 -1.380e-02 -1.195e-02 / CHEB/ -2.238e-01 1.898e-01 3.153e-02 -1.017e-02 / CHEB/ -1.256e-01 4.295e-02 3.433e-02 -1.806e-03 / CHEB/ -6.329e-02 -6.899e-04 1.585e-02 3.763e-03 / | |||||||||||||||||||
| 5354. | ![]() |
⇔ | + ![]() |
PDepNetwork #544 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 95.26
S298 (cal/mol*K) = 45.03 G298 (kcal/mol) = 81.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #544 ! Flux pairs: S(814), CF3(45); S(814), S(164); S(814)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.684e+01 1.572e+00 -1.869e-01 -3.161e-02 / CHEB/ 3.072e+01 4.866e-01 1.866e-01 9.376e-03 / CHEB/ -9.028e-02 -2.046e-02 2.086e-02 2.591e-02 / CHEB/ 7.260e-03 -5.401e-02 -2.480e-02 -1.467e-03 / CHEB/ -7.122e-03 -4.360e-03 -7.640e-03 -6.366e-03 / CHEB/ -4.879e-02 1.343e-02 5.739e-03 -1.332e-04 / | |||||||||||||||||||
| 350. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.65
S298 (cal/mol*K) = -15.52 G298 (kcal/mol) = -64.03 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 S(130)+S(140)=2-BTP(1)+2-BTP(1) 3.240000e+14 -0.750 0.000 | |||||||||||||||||||
| 356. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.89
S298 (cal/mol*K) = -15.26 G298 (kcal/mol) = -58.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(140)=CH4(3)+2-BTP(1) 3.377490e+13 -0.500 0.000 | |||||||||||||||||||
| 559. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.12
S298 (cal/mol*K) = -9.55 G298 (kcal/mol) = -59.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=H2(10)+2-BTP(1) 6.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 612. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 6.0 O2(4)+S(140)=HO2(13)+2-BTP(1) 4.338000e+13 0.000 20.411 | |||||||||||||||||||
| 637. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.43
S298 (cal/mol*K) = -12.07 G298 (kcal/mol) = -41.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 HO2(13)+S(140)=H2O2(14)+2-BTP(1) 5.196150e+11 -0.000 0.000 | |||||||||||||||||||
| 901. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -13.64 G298 (kcal/mol) = -64.45 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+S(140)=CH3(19)+2-BTP(1) 9.030000e+13 -0.000 0.269 | |||||||||||||||||||
| 994. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.21
S298 (cal/mol*K) = -14.69 G298 (kcal/mol) = -41.84 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+S(140)=CH2O(20)+2-BTP(1) 9.999990e+11 0.000 0.632 | |||||||||||||||||||
| 1041. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.24
S298 (cal/mol*K) = -16.33 G298 (kcal/mol) = -86.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H(22)+S(140)=C2H2(23)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1073. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.07
S298 (cal/mol*K) = -11.84 G298 (kcal/mol) = -59.54 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(140)=CH3OH(26)+2-BTP(1) 3.735390e+17 -1.636 1.289 | |||||||||||||||||||
| 1075. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.99
S298 (cal/mol*K) = -14.21 G298 (kcal/mol) = -49.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+S(140)=CH3OH(26)+2-BTP(1) 9.999990e+11 0.000 0.137 | |||||||||||||||||||
| 1159. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.24
S298 (cal/mol*K) = -12.17 G298 (kcal/mol) = -60.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+S(140)=CH2CO(28)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1232. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.35
S298 (cal/mol*K) = -16.80 G298 (kcal/mol) = -63.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+S(140)=C2H4(30)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1248. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.66
S298 (cal/mol*K) = -16.66 G298 (kcal/mol) = -53.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(140)=C2H6(31)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 1326. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -12.14 G298 (kcal/mol) = -49.16 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+S(140)=CH3CHO(36)+2-BTP(1) 9.999990e+11 0.000 0.189 | |||||||||||||||||||
| 1328. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.27
S298 (cal/mol*K) = -14.20 G298 (kcal/mol) = -43.04 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(140)=CH3CHO(36)+2-BTP(1) 9.999990e+11 0.000 0.541 | |||||||||||||||||||
| 1348. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.72
S298 (cal/mol*K) = -7.90 G298 (kcal/mol) = -58.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 O(9)+S(140)=OH(2)+2-BTP(1) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 1356. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -12.24 G298 (kcal/mol) = -73.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(140)=H2O(5)+2-BTP(1) 3.533580e+12 0.389 1.915 | |||||||||||||||||||
| 1565. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.31
S298 (cal/mol*K) = -7.71 G298 (kcal/mol) = -43.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+S(140)=HBR(92)+2-BTP(1) 3.703770e+11 0.638 5.286 | |||||||||||||||||||
| 5397. | + ![]() |
⇔ | + ![]() |
PDepNetwork #547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #547 ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); O2(4)+S(140)(+M)=HO2(13)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.567e+00 -7.505e-02 -4.459e-02 -1.837e-02 / CHEB/ 3.663e+00 1.151e-01 6.731e-02 2.677e-02 / CHEB/ 4.096e-01 -4.796e-02 -2.621e-02 -8.694e-03 / CHEB/ 1.541e-01 4.676e-03 9.567e-04 -1.249e-03 / CHEB/ 5.735e-02 4.203e-03 2.998e-03 1.646e-03 / CHEB/ 2.109e-02 -5.788e-04 -1.774e-04 1.082e-04 / | |||||||||||||||||||
| 3753. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.73
S298 (cal/mol*K) = -14.58 G298 (kcal/mol) = -59.38 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(140)=CHF3(42)+2-BTP(1) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 3770. | + ![]() |
⇔ | ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.09
S298 (cal/mol*K) = -14.05 G298 (kcal/mol) = -37.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: H(8), S(140); 2-BTP(1), S(140); H(8)+2-BTP(1)(+M)=S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.243e+01 2.359e-01 -5.153e-02 1.147e-03 / CHEB/ 9.245e-01 4.257e-01 -8.803e-02 -2.629e-05 / CHEB/ -2.117e-02 3.101e-01 -5.230e-02 -4.670e-03 / CHEB/ -9.174e-02 1.762e-01 -1.585e-02 -7.274e-03 / CHEB/ -5.599e-02 7.012e-02 6.198e-03 -5.847e-03 / CHEB/ -1.809e-02 1.033e-02 1.176e-02 -2.077e-03 / | |||||||||||||||||||
| 4218. | + ![]() |
⇔ | + ![]() |
PDepNetwork #367 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 64.24
S298 (cal/mol*K) = 12.17 G298 (kcal/mol) = 60.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #367 ! Flux pairs: 2-BTP(1), S(140); CH2CO(28), HCCO(21); CH2CO(28)+2-BTP(1)(+M)=HCCO(21)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.546e+01 -1.122e+00 -6.733e-02 1.649e-03 / CHEB/ 2.117e+01 1.026e+00 5.984e-03 -1.089e-02 / CHEB/ -3.985e-01 2.110e-01 4.780e-02 1.193e-03 / CHEB/ -1.928e-01 -6.440e-02 1.263e-02 4.264e-03 / CHEB/ -7.648e-03 -5.471e-02 -3.125e-03 7.346e-04 / CHEB/ 4.591e-02 -1.169e-02 -1.211e-03 6.229e-05 / | |||||||||||||||||||
| 5373. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), S(140); S(164), 2-BTP(1); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(164)+S(140)=2-BTP(1)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 5386. | ![]() |
⇔ | + ![]() |
PDepNetwork #546 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.23
S298 (cal/mol*K) = 26.25 G298 (kcal/mol) = 90.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #546 ! Flux pairs: S(140), H(8); S(140), S(164); S(140)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.468e+01 1.375e+00 -2.553e-01 -3.200e-02 / CHEB/ 2.716e+01 4.311e-01 1.303e-01 -2.063e-02 / CHEB/ -1.124e+00 1.019e-01 5.244e-02 1.067e-02 / CHEB/ -3.686e-01 -1.770e-02 3.998e-03 9.626e-03 / CHEB/ -1.008e-01 -2.983e-02 -1.039e-02 1.749e-03 / CHEB/ -2.126e-02 -1.346e-02 -7.654e-03 -2.055e-03 / | |||||||||||||||||||
| 5398. | + ![]() |
⇔ | + ![]() |
PDepNetwork #547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -12.41 G298 (kcal/mol) = -5.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #547 ! Flux pairs: S(140), S(162); O2(4), HBR(92); O2(4)+S(140)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.296e+00 -3.103e-03 -2.153e-03 -1.189e-03 / CHEB/ 9.324e+00 4.276e-03 2.964e-03 1.635e-03 / CHEB/ 2.837e-01 -1.580e-03 -1.093e-03 -6.009e-04 / CHEB/ 8.783e-02 6.499e-05 4.302e-05 2.187e-05 / CHEB/ 3.004e-02 1.174e-04 8.198e-05 4.575e-05 / CHEB/ 1.182e-02 3.853e-05 2.689e-05 1.499e-05 / | |||||||||||||||||||
| 5449. | + ![]() |
⇔ | ![]() |
PDepNetwork #545 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -41.81 G298 (kcal/mol) = -20.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #545 ! Flux pairs: O2(4), S(1732); S(814), S(1732); O2(4)+S(814)(+M)=S(1732)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.193e+01 6.873e-01 -7.061e-02 -3.229e-03 / CHEB/ -1.277e+00 1.014e+00 -5.671e-02 -1.455e-02 / CHEB/ -6.780e-01 3.682e-01 5.125e-02 -1.047e-02 / CHEB/ -2.217e-01 -2.913e-03 5.644e-02 6.428e-03 / CHEB/ -6.133e-02 -5.909e-02 1.528e-02 1.084e-02 / CHEB/ -3.830e-02 -1.931e-02 -2.910e-03 4.549e-03 / | |||||||||||||||||||
| 5534. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = 7.62 G298 (kcal/mol) = 5.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(130); O(9), OH(2); O(9)+2-BTP(1)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.665e+00 -1.738e+00 -3.296e-01 3.369e-02 / CHEB/ 6.247e+00 1.598e+00 1.696e-01 -7.600e-02 / CHEB/ 3.974e-01 2.784e-01 1.465e-01 7.856e-03 / CHEB/ -2.028e-01 -5.958e-02 2.774e-02 1.889e-02 / CHEB/ -2.032e-01 -8.696e-02 -1.334e-02 1.079e-02 / CHEB/ -1.128e-01 -4.989e-02 -1.858e-02 4.905e-04 / | |||||||||||||||||||
| 5580. | + ![]() |
⇔ | + ![]() |
PDepNetwork #398 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.79
S298 (cal/mol*K) = 0.14 G298 (kcal/mol) = 76.75 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #398 ! Flux pairs: C2H5(32), CH3O2(428); O2(4), CH2(S)(25); O2(4)+C2H5(32)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.780e+01 -7.546e-04 -5.250e-04 -2.912e-04 / CHEB/ 3.031e+01 -4.192e-04 -2.915e-04 -1.615e-04 / CHEB/ 1.630e-01 -1.344e-04 -9.333e-05 -5.163e-05 / CHEB/ -2.282e-03 -1.440e-04 -1.000e-04 -5.539e-05 / CHEB/ -2.166e-02 -1.322e-04 -9.184e-05 -5.086e-05 / CHEB/ -1.577e-02 -7.677e-05 -5.334e-05 -2.953e-05 / | |||||||||||||||||||
| 5582. | + ![]() |
⇔ | + ![]() |
PDepNetwork #398 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.47
S298 (cal/mol*K) = -0.05 G298 (kcal/mol) = -59.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #398 ! Flux pairs: C2H5(32), CH3CHO(36); O2(4), OH(2); O2(4)+C2H5(32)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.108e+00 -4.556e-01 -1.904e-01 -3.052e-02 / CHEB/ 3.096e+00 4.104e-01 1.505e-01 6.293e-03 / CHEB/ 2.275e-01 6.304e-02 3.409e-02 1.169e-02 / CHEB/ 2.007e-02 -3.477e-02 -7.331e-03 4.076e-03 / CHEB/ -1.258e-02 -2.273e-02 -9.607e-03 -1.396e-03 / CHEB/ -8.008e-03 -3.532e-03 -3.326e-03 -1.716e-03 / | |||||||||||||||||||
| 5597. | + ![]() |
⇔ | + ![]() |
PDepNetwork #236 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.63
S298 (cal/mol*K) = 2.66 G298 (kcal/mol) = 75.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #236 ! Flux pairs: CH2CO(28), CH3CO(34); CH3(19), CH2(S)(25); CH3(19)+CH2CO(28)(+M)=CH2(S)(25)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.022e+01 -6.063e-04 -4.219e-04 -2.341e-04 / CHEB/ 2.486e+01 3.470e-04 2.414e-04 1.339e-04 / CHEB/ 1.673e-01 -2.108e-04 -1.467e-04 -8.135e-05 / CHEB/ 8.924e-02 -8.252e-05 -5.743e-05 -3.188e-05 / CHEB/ 2.902e-02 6.434e-06 4.474e-06 2.480e-06 / CHEB/ 1.891e-02 2.319e-06 1.619e-06 9.034e-07 / | |||||||||||||||||||
| 5598. | + ![]() |
⇔ | + ![]() |
PDepNetwork #236 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19 G298 (kcal/mol) = -20.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #236 ! Flux pairs: CH2CO(28), C2H5(32); CH3(19), CO(15); CH3(19)+CH2CO(28)(+M)=CO(15)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 / CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 / CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.676e-04 / CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 / CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 / CHEB/ 1.556e-02 5.412e-05 3.821e-05 2.171e-05 / | |||||||||||||||||||
| 5628. | + ![]() |
⇔ | + ![]() |
PDepNetwork #418 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #418 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.669e+01 -1.935e-02 -1.331e-02 -7.240e-03 / CHEB/ 2.371e+01 1.591e-02 1.088e-02 5.866e-03 / CHEB/ 1.788e-01 8.295e-04 6.091e-04 3.670e-04 / CHEB/ 1.291e-02 2.589e-04 1.810e-04 1.012e-04 / CHEB/ -8.538e-03 5.699e-05 4.010e-05 2.266e-05 / CHEB/ -7.696e-03 -3.541e-06 -2.249e-06 -1.051e-06 / DUPLICATE | |||||||||||||||||||
| 263. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00 G298 (kcal/mol) = 44.09 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CO2(16)/2.00/ CO(15)/1.50/ H2(10)/2.00/ | |||||||||||||||||||
| 5675. | + ![]() |
⇔ | + ![]() |
PDepNetwork #417 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #417 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.592e+01 -2.414e-02 -1.657e-02 -8.988e-03 / CHEB/ 2.352e+01 1.733e-02 1.181e-02 6.320e-03 / CHEB/ 2.834e-01 1.418e-03 1.020e-03 5.967e-04 / CHEB/ 3.439e-02 9.497e-04 6.572e-04 3.613e-04 / CHEB/ -1.288e-02 4.746e-04 3.298e-04 1.826e-04 / CHEB/ -1.697e-02 1.882e-04 1.314e-04 7.328e-05 / DUPLICATE | |||||||||||||||||||
| 5719. | + ![]() |
⇔ | + ![]() |
PDepNetwork #416 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #416 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.521e+01 -2.364e-02 -1.620e-02 -8.767e-03 / CHEB/ 2.214e+01 2.132e-02 1.453e-02 7.783e-03 / CHEB/ 8.010e-02 1.437e-03 1.053e-03 6.330e-04 / CHEB/ -3.792e-02 2.309e-04 1.643e-04 9.462e-05 / CHEB/ -2.933e-02 -1.930e-04 -1.316e-04 -7.047e-05 / CHEB/ -1.355e-02 -2.148e-04 -1.484e-04 -8.141e-05 / DUPLICATE | |||||||||||||||||||
| 5767. | + ![]() |
⇔ | + ![]() |
PDepNetwork #415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #415 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.382e+01 -2.371e-02 -1.624e-02 -8.785e-03 / CHEB/ 2.166e+01 2.184e-02 1.489e-02 7.979e-03 / CHEB/ -2.408e-02 2.162e-03 1.551e-03 9.030e-04 / CHEB/ -1.013e-01 3.157e-04 2.245e-04 1.290e-04 / CHEB/ -5.171e-02 -4.832e-04 -3.309e-04 -1.788e-04 / CHEB/ -1.297e-02 -4.877e-04 -3.373e-04 -1.853e-04 / DUPLICATE | |||||||||||||||||||
| 5807. | + ![]() |
⇔ | + ![]() |
PDepNetwork #242 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 77.49
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 73.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(140); CH3(19), CH2(S)(25); CH3(19)+2-BTP(1)(+M)=CH2(S)(25)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.667e+01 -3.678e-01 -1.851e-01 -4.924e-02 / CHEB/ 2.496e+01 3.454e-01 1.503e-01 1.778e-02 / CHEB/ -8.431e-02 1.057e-04 1.569e-02 1.708e-02 / CHEB/ -5.595e-02 -3.680e-02 -1.687e-02 -1.541e-03 / CHEB/ -2.154e-02 -8.462e-03 -6.936e-03 -4.171e-03 / CHEB/ -4.581e-03 9.289e-03 4.025e-03 1.364e-04 / | |||||||||||||||||||
| 5808. | + ![]() |
⇔ | + ![]() |
PDepNetwork #242 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(164); CH3(19), CH3(19); CH3(19)+2-BTP(1)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.711e+00 -6.634e-01 -2.418e-01 -1.925e-02 / CHEB/ 1.842e+01 5.836e-01 1.452e-01 -3.836e-02 / CHEB/ -3.029e-02 4.589e-02 5.553e-02 2.179e-02 / CHEB/ -8.027e-02 -5.257e-02 -8.551e-03 1.247e-02 / CHEB/ -3.557e-02 -2.105e-02 -1.253e-02 -1.267e-03 / CHEB/ -5.909e-03 1.009e-02 8.496e-04 -2.835e-03 / | |||||||||||||||||||
| 5806. | + ![]() |
⇔ | ![]() |
PDepNetwork #242 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.50
S298 (cal/mol*K) = -28.83 G298 (kcal/mol) = -21.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #242 ! Flux pairs: CH3(19), S(427); 2-BTP(1), S(427); CH3(19)+2-BTP(1)(+M)=S(427)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.897e+00 3.375e-01 -6.919e-02 -1.147e-03 / CHEB/ 1.967e+00 5.899e-01 -1.104e-01 -6.177e-03 / CHEB/ -1.196e-01 3.886e-01 -4.883e-02 -1.257e-02 / CHEB/ -1.220e-01 1.830e-01 3.387e-03 -1.328e-02 / CHEB/ -5.749e-02 5.220e-02 2.288e-02 -7.471e-03 / CHEB/ -1.961e-02 3.278e-03 1.687e-02 -8.039e-04 / | |||||||||||||||||||
| 5850. | ![]() |
⇔ | + ![]() |
PDepNetwork #551 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 107.99
S298 (cal/mol*K) = 41.03 G298 (kcal/mol) = 95.76 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), CH2(S)(25); S(427), S(140); S(427)(+M)=CH2(S)(25)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.859e+01 1.617e+00 -1.927e-01 -5.129e-02 / CHEB/ 3.354e+01 3.356e-01 1.429e-01 1.367e-02 / CHEB/ -2.785e-01 4.344e-04 1.505e-02 1.597e-02 / CHEB/ -3.995e-02 -3.607e-02 -1.608e-02 -9.830e-04 / CHEB/ -8.790e-03 -8.392e-03 -6.590e-03 -3.719e-03 / CHEB/ -3.441e-02 9.913e-03 4.308e-03 1.981e-04 / | |||||||||||||||||||
| 5852. | ![]() |
⇔ | + ![]() |
PDepNetwork #551 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 86.64
S298 (cal/mol*K) = 41.03 G298 (kcal/mol) = 74.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), CH3(19); S(427), S(164); S(427)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.899e+01 1.296e+00 -2.549e-01 -1.947e-02 / CHEB/ 2.672e+01 5.595e-01 1.264e-01 -4.503e-02 / CHEB/ -3.141e-01 5.237e-02 5.368e-02 1.718e-02 / CHEB/ -8.926e-02 -4.531e-02 -4.157e-03 1.283e-02 / CHEB/ -2.968e-02 -1.847e-02 -9.746e-03 5.097e-04 / CHEB/ -3.705e-02 1.142e-02 1.519e-03 -2.264e-03 / | |||||||||||||||||||
| 4925. | + ![]() |
⇔ | ![]() |
PDepNetwork #451 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.96
S298 (cal/mol*K) = -33.83 G298 (kcal/mol) = -26.88 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #451 ! Flux pairs: CF3(45), S(1620); 2-BTP(1), S(1620); CF3(45)+2-BTP(1)(+M)=S(1620)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.376e+00 5.480e-01 -8.096e-02 -6.537e-03 / CHEB/ 4.659e+00 9.158e-01 -7.547e-02 -7.460e-03 / CHEB/ 3.423e-02 4.598e-01 2.474e-02 -1.457e-02 / CHEB/ -4.162e-01 1.016e-01 6.598e-02 -3.570e-03 / CHEB/ -1.416e-01 -4.052e-02 3.849e-02 7.673e-03 / CHEB/ 4.032e-02 -3.725e-02 3.665e-03 8.068e-03 / | |||||||||||||||||||
| 6119. | ![]() |
⇔ | ![]() |
PDepNetwork #553 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.15
S298 (cal/mol*K) = 1.00 G298 (kcal/mol) = -2.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #553 ! Flux pairs: S(1620), S(814); S(1620)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.138e+00 2.220e+00 -6.965e-02 -1.721e-02 / CHEB/ 9.405e+00 5.046e-01 -5.067e-02 3.895e-03 / CHEB/ -5.424e-01 3.813e-01 -2.289e-02 -4.896e-04 / CHEB/ -4.453e-01 2.386e-01 5.495e-03 -2.274e-03 / CHEB/ -2.049e-01 1.094e-01 1.169e-02 -4.986e-03 / CHEB/ -7.284e-02 3.689e-02 1.018e-02 -2.606e-03 / | |||||||||||||||||||
| 6069. | + ![]() |
⇔ | + ![]() |
PDepNetwork #451 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -10.04 G298 (kcal/mol) = -24.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #451 ! Flux pairs: 2-BTP(1), S(1900); CF3(45), BR(90); CF3(45)+2-BTP(1)(+M)=BR(90)+S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.260e+00 -1.422e+00 -8.139e-02 -6.277e-03 / CHEB/ 4.703e+00 9.500e-01 -7.192e-02 -8.235e-03 / CHEB/ 1.166e-01 4.509e-01 3.319e-02 -1.487e-02 / CHEB/ -2.408e-01 7.488e-02 6.995e-02 -1.788e-03 / CHEB/ -8.035e-02 -5.800e-02 3.559e-02 9.871e-03 / CHEB/ 2.246e-02 -4.090e-02 -6.579e-04 8.664e-03 / | |||||||||||||||||||
| 7150. | + ![]() |
⇔ | ![]() |
PDepNetwork #608 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.26
S298 (cal/mol*K) = -22.79 G298 (kcal/mol) = -4.47 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #608 ! Flux pairs: BR(90), S(814); S(1900), S(814); BR(90)+S(1900)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.667e+00 2.713e-01 -7.106e-02 -1.595e-02 / CHEB/ 7.189e+00 5.834e-01 -5.595e-02 3.114e-03 / CHEB/ -2.549e-01 4.223e-01 -2.270e-02 -2.554e-03 / CHEB/ -2.587e-01 2.461e-01 1.116e-02 -3.672e-03 / CHEB/ -1.736e-01 9.991e-02 1.808e-02 -4.785e-03 / CHEB/ -9.669e-02 2.547e-02 1.312e-02 -1.416e-03 / | |||||||||||||||||||
| 6098. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -1.14 G298 (kcal/mol) = 8.82 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(1620)=BrO2(145)+S(1900) 3.832360e+15 -0.546 20.685 | |||||||||||||||||||
| 7149. | + ![]() |
⇔ | ![]() |
PDepNetwork #608 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.11
S298 (cal/mol*K) = -23.79 G298 (kcal/mol) = -2.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #608 ! Flux pairs: BR(90), S(1620); S(1900), S(1620); BR(90)+S(1900)(+M)=S(1620)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 1.316e+00 -1.527e-01 -1.523e-02 / CHEB/ -8.529e-01 7.156e-01 9.548e-02 -1.380e-02 / CHEB/ -2.578e-01 1.302e-02 5.926e-02 1.835e-02 / CHEB/ -9.492e-02 -2.633e-02 7.112e-03 8.846e-03 / CHEB/ -1.204e-02 -2.411e-02 -7.959e-03 1.628e-03 / CHEB/ 2.194e-02 -1.474e-02 -9.435e-03 -1.918e-03 / | |||||||||||||||||||
| 6123. | ![]() |
⇔ | + ![]() |
PDepNetwork #553 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.11
S298 (cal/mol*K) = 46.04 G298 (kcal/mol) = 79.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #553 ! Flux pairs: S(1620), CF3(45); S(1620), S(164); S(1620)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.884e+01 1.586e+00 -1.837e-01 -3.339e-02 / CHEB/ 3.105e+01 4.789e-01 1.872e-01 1.207e-02 / CHEB/ -9.105e-02 -3.086e-02 1.583e-02 2.545e-02 / CHEB/ -2.088e-01 -5.341e-02 -2.591e-02 -2.882e-03 / CHEB/ -3.678e-02 -1.882e-03 -6.604e-03 -6.559e-03 / CHEB/ 3.009e-02 1.297e-02 5.832e-03 1.325e-04 / | |||||||||||||||||||
| 6150. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -10.62 G298 (kcal/mol) = -66.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(1620)=2-BTP(1)+S(1900) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 6200. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 23.20
S298 (cal/mol*K) = 5.93 G298 (kcal/mol) = 21.43 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH2(T)(18); BR(90), HBR(92); ! Matched reaction 3193 Br-2 + CH3-4 <=> BrH-2 + CH2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_N-1C-u0_N-3BrN->N] ! family: H_Abstraction BR(90)+CH3(19)=HBR(92)+CH2(T)(18) 1.100000e+14 0.000 22.968 | |||||||||||||||||||
| 6201. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.92
S298 (cal/mol*K) = -4.46 G298 (kcal/mol) = -17.60 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+HCCO(21)=BR(90)+CH2CO(28) 1.891990e+10 -0.120 2.354 | |||||||||||||||||||
| 6205. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.87
S298 (cal/mol*K) = -5.04 G298 (kcal/mol) = -61.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CF3(45), CHF3(42); ! Matched reaction 177 C2H3O + CF3 <=> C2H2O + CHF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+CH3CO(34)=CHF3(42)+CH2CO(28) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 6206. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -2.97 G298 (kcal/mol) = -67.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF3(45)+CH2CHO(35)=CHF3(42)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 6215. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -0.69 G298 (kcal/mol) = -54.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(559)=CBr(425)+CH2CO(28) 1.916180e+15 -0.546 0.736 | |||||||||||||||||||
| 6217. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -16.37 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HBR(92), BR(90); ! Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_4BrFNS->F_Ext-1CNO-R_N-5R!H->Br_Ext-1CNO-R] ! family: H_Abstraction HBR(92)+CF3(45)=BR(90)+CHF3(42) 2.630000e+11 0.000 2.560 | |||||||||||||||||||
| 6225. | + ![]() |
⇔ | + ![]() |
PDepNetwork #557 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 32.18
S298 (cal/mol*K) = 4.49 G298 (kcal/mol) = 30.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #557 ! Flux pairs: CH3(19), CH2(S)(25); BR(90), HBR(92); BR(90)+CH3(19)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.993e-01 -5.202e-01 -2.384e-01 -4.501e-02 / CHEB/ 1.011e+01 3.295e-01 1.260e-01 2.013e-03 / CHEB/ -1.834e-01 9.865e-02 5.125e-02 1.327e-02 / CHEB/ -1.146e-01 1.814e-02 1.393e-02 7.479e-03 / CHEB/ -5.837e-02 -9.871e-04 1.393e-03 2.163e-03 / CHEB/ -2.723e-02 -2.768e-03 -1.039e-03 1.401e-04 / | |||||||||||||||||||
| 6229. | + ![]() |
⇔ | + ![]() |
PDepNetwork #560 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 117.41
S298 (cal/mol*K) = 3.39 G298 (kcal/mol) = 116.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #560 ! Flux pairs: CH2CO(28), S(129); BR(90), O(9); BR(90)+CH2CO(28)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.480e+01 -1.509e-04 -1.050e-04 -5.830e-05 / CHEB/ 3.809e+01 2.709e-05 1.886e-05 1.047e-05 / CHEB/ 7.986e-02 -4.179e-05 -2.908e-05 -1.614e-05 / CHEB/ 2.992e-03 -2.788e-05 -1.940e-05 -1.077e-05 / CHEB/ -1.032e-02 -9.269e-06 -6.450e-06 -3.580e-06 / CHEB/ -9.254e-03 -6.092e-07 -4.233e-07 -2.343e-07 / | |||||||||||||||||||
| 26308. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1813 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.92
S298 (cal/mol*K) = -4.46 G298 (kcal/mol) = -17.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1813 ! Flux pairs: HCCO(21), CH2CO(28); HBR(92), BR(90); HBR(92)+HCCO(21)(+M)=BR(90)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.286e+00 -6.079e-04 -4.230e-04 -2.348e-04 / CHEB/ 1.617e+01 9.725e-05 6.767e-05 3.756e-05 / CHEB/ -2.290e-03 -1.862e-04 -1.295e-04 -7.184e-05 / CHEB/ -1.877e-03 -1.260e-04 -8.766e-05 -4.863e-05 / CHEB/ -1.446e-03 -4.879e-05 -3.394e-05 -1.882e-05 / CHEB/ -1.044e-03 -1.138e-05 -7.909e-06 -4.378e-06 / | |||||||||||||||||||
| 6239. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.69
S298 (cal/mol*K) = -1.78 G298 (kcal/mol) = -62.16 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); H(8), H2(10); ! Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] ! family: Disproportionation H(8)+S(127)=H2(10)+CF3CCH(84) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 353. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.15
S298 (cal/mol*K) = -6.85 G298 (kcal/mol) = -73.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(143)+S(127)=2-BTP(1)+2-BTP(1) 3.832360e+15 -0.546 0.000 | |||||||||||||||||||
| 1566. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.88
S298 (cal/mol*K) = 5.80 G298 (kcal/mol) = -85.60 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s ! Multiplied by reaction path degeneracy 2.0 H(8)+S(143)=HBR(92)+2-BTP(1) 1.790610e+17 -1.200 0.000 | |||||||||||||||||||
| 6324. | ![]() |
⇔ | + ![]() |
PDepNetwork #571 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 3.53
S298 (cal/mol*K) = 27.56 G298 (kcal/mol) = -4.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), BR(90); S(143), 2-BTP(1); S(143)(+M)=BR(90)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.077e+00 1.789e+00 -8.463e-02 -1.837e-02 / CHEB/ 7.452e-01 2.425e-01 8.221e-02 7.722e-03 / CHEB/ -2.660e-01 -3.906e-02 -1.344e-03 7.325e-03 / CHEB/ -1.163e-01 8.619e-04 -2.141e-03 -3.149e-05 / CHEB/ -8.079e-03 -7.351e-03 -2.801e-03 -8.864e-04 / CHEB/ 2.869e-02 -6.045e-03 -1.904e-03 -9.393e-04 / | |||||||||||||||||||
| 6334. | ![]() |
⇔ | ![]() |
PDepNetwork #571 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.88
S298 (cal/mol*K) = 2.50 G298 (kcal/mol) = -7.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), S(144); S(143)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.727e+00 3.959e+00 -2.809e-02 -1.516e-02 / CHEB/ 9.484e+00 -6.565e-03 -4.390e-03 -2.275e-03 / CHEB/ -1.375e-02 2.853e-03 1.910e-03 9.921e-04 / CHEB/ -2.530e-01 1.415e-02 9.480e-03 4.931e-03 / CHEB/ -9.788e-02 7.564e-03 5.025e-03 2.573e-03 / CHEB/ 2.373e-02 -5.612e-04 -3.917e-04 -2.183e-04 / | |||||||||||||||||||
| 3276. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -9.71 G298 (kcal/mol) = -60.13 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(164)+S(143)=2-BTP(1)+S(144) 3.832360e+15 -0.546 0.224 | |||||||||||||||||||
| 4159. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.67
S298 (cal/mol*K) = -1.89 G298 (kcal/mol) = -66.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(143)=CBr(425)+2-BTP(1) 3.832360e+15 -0.546 0.000 | |||||||||||||||||||
| 6325. | ![]() |
⇔ | + ![]() |
PDepNetwork #571 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 59.67
S298 (cal/mol*K) = 39.76 G298 (kcal/mol) = 47.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), BR(90); S(143), S(164); S(143)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.485e+01 1.993e+00 -4.967e-03 -2.737e-03 / CHEB/ 2.173e+01 -5.863e-03 -4.053e-03 -2.225e-03 / CHEB/ 3.114e-01 1.381e-04 9.755e-05 5.549e-05 / CHEB/ -4.361e-02 2.303e-03 1.591e-03 8.727e-04 / CHEB/ 1.523e-03 1.080e-03 7.434e-04 4.054e-04 / CHEB/ 2.644e-02 -1.593e-04 -1.110e-04 -6.175e-05 / | |||||||||||||||||||
| 5937. | + ![]() |
⇔ | ![]() |
PDepNetwork #552 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.58
S298 (cal/mol*K) = -45.65 G298 (kcal/mol) = -13.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #552 ! Flux pairs: O2(4), S(1853); S(427), S(1853); O2(4)+S(427)(+M)=S(1853)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.104e+01 1.021e+00 -9.035e-02 2.349e-03 / CHEB/ -1.852e+00 1.035e+00 3.841e-02 -1.650e-02 / CHEB/ -7.500e-01 8.860e-02 6.932e-02 9.007e-03 / CHEB/ -1.543e-01 -1.038e-01 1.282e-03 8.747e-03 / CHEB/ -2.985e-02 -3.892e-02 -1.265e-02 -1.227e-03 / CHEB/ -1.487e-02 -5.302e-03 -4.429e-03 -1.779e-03 / | |||||||||||||||||||
| 6528. | + ![]() |
⇔ | + ![]() |
PDepNetwork #576 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #576 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.449e+01 -1.980e-04 -1.378e-04 -7.651e-05 / CHEB/ 2.038e+01 -1.332e-05 -9.269e-06 -5.146e-06 / CHEB/ -4.402e-02 -3.748e-06 -2.608e-06 -1.448e-06 / CHEB/ -3.417e-02 2.455e-06 1.709e-06 9.491e-07 / CHEB/ -1.559e-02 1.262e-06 8.784e-07 4.877e-07 / CHEB/ -4.084e-03 3.394e-07 2.362e-07 1.311e-07 / DUPLICATE | |||||||||||||||||||
| 6544. | + ![]() |
⇔ | + ![]() |
PDepNetwork #575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.223e+00 -2.443e-02 -1.677e-02 -9.099e-03 / CHEB/ 9.207e+00 1.640e-02 1.117e-02 5.972e-03 / CHEB/ 2.838e-01 8.690e-04 6.395e-04 3.865e-04 / CHEB/ 6.099e-02 6.175e-04 4.270e-04 2.345e-04 / CHEB/ 3.166e-03 3.256e-04 2.261e-04 1.250e-04 / CHEB/ -9.342e-03 1.526e-04 1.062e-04 5.892e-05 / DUPLICATE | |||||||||||||||||||
| 6575. | + ![]() |
⇔ | + ![]() |
PDepNetwork #577 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #577 ! Flux pairs: S(1900), S(1900); O2(157), O2(4); O2(157)+S(1900)(+M)=O2(4)+S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.724e+00 -2.447e-02 -1.679e-02 -9.102e-03 / CHEB/ 4.635e+00 1.792e-02 1.220e-02 6.524e-03 / CHEB/ 2.348e-01 1.104e-03 8.072e-04 4.836e-04 / CHEB/ 5.176e-02 6.034e-04 4.184e-04 2.310e-04 / CHEB/ 6.092e-03 2.697e-04 1.879e-04 1.045e-04 / CHEB/ -4.023e-03 1.142e-04 7.970e-05 4.446e-05 / | |||||||||||||||||||
| 6666. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.36
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -30.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); HBR(92), BR(90); ! Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] ! family: H_Abstraction HBR(92)+OH(2)=BR(90)+H2O(5) 4.000000e+12 0.000 -0.310 | |||||||||||||||||||
| 6698. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -16.25 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); HBR(92), BR(90); ! Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] ! family: H_Abstraction H(8)+HBR(92)=BR(90)+H2(10) 3.871770e+08 1.651 1.306 | |||||||||||||||||||
| 6701. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.65
S298 (cal/mol*K) = -2.17 G298 (kcal/mol) = -51.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H3(29), C2H2(23); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H ! Multiplied by reaction path degeneracy 2.0 BR(90)+C2H3(29)=HBR(92)+C2H2(23) 3.768820e+08 1.420 0.000 | |||||||||||||||||||
| 6702. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 0.49 G298 (kcal/mol) = -81.75 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(495)=HBR(92)+C2H2(23) 8.953050e+16 -1.200 0.000 | |||||||||||||||||||
| 6706. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.81
S298 (cal/mol*K) = -8.55 G298 (kcal/mol) = -89.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(127)=C2H2(23)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 6767. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.30
S298 (cal/mol*K) = 2.03 G298 (kcal/mol) = -78.90 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(1620)=HBR(92)+S(1900) 5.676380e+20 -2.290 1.983 | |||||||||||||||||||
| 6841. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.11
S298 (cal/mol*K) = -4.36 G298 (kcal/mol) = 1.19 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); HO2(13), H2O2(14); ! Matched reaction 3191 HO2-2 + BrH <=> H2O2-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrC ! lHINOS->O_Ext-3O-R_4R!H-u0_4R!H->O] ! family: H_Abstraction HBR(92)+HO2(13)=BR(90)+H2O2(14) 4.200000e+02 2.930 7.677 | |||||||||||||||||||
| 6862. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.71
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = -55.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(127)=CF3CCH(84)+S(140) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 6913. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -44.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(127)=CH2O(20)+CF3CCH(84) 6.666660e+11 0.000 0.582 | |||||||||||||||||||
| 7040. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = 0.94 G298 (kcal/mol) = -5.06 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F_Ext-1CHNO-R_N-6R!H->C CHF3(42)+CH2(T)(18)=CF3(45)+CH3(19) 1.383770e-04 5.061 5.564 | |||||||||||||||||||
| 7049. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.33
S298 (cal/mol*K) = -0.41 G298 (kcal/mol) = -57.21 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); CH2OH(33), CH2O(20); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1 BR(90)+CH2OH(33)=HBR(92)+CH2O(20) 5.069380e+13 -0.091 2.358 | |||||||||||||||||||
| 7050. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.41
S298 (cal/mol*K) = 1.95 G298 (kcal/mol) = -66.99 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); BR(90), HBR(92); ! Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] ! family: Disproportionation BR(90)+CH3O(27)=HBR(92)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 7055. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.74
S298 (cal/mol*K) = -7.28 G298 (kcal/mol) = -73.57 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O CF3(45)+CH2OH(33)=CHF3(42)+CH2O(20) 5.562430e+07 1.589 0.000 | |||||||||||||||||||
| 7056. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -4.92 G298 (kcal/mol) = -83.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+CH3O(27)=CHF3(42)+CH2O(20) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 7066. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = 2.41 G298 (kcal/mol) = -1.23 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_Ext-1BrCHN- ! R_N-6R!H->Br_N-6CFO->C_Ext-4C-R_N-8R!H->F CHF3(42)+HCCO(21)=CF3(45)+CH2CO(28) 1.345500e-06 5.298 6.322 | |||||||||||||||||||
| 7105. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -5.66 G298 (kcal/mol) = -59.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(1620)=CBr(425)+S(1900) 1.916180e+15 -0.546 0.321 | |||||||||||||||||||
| 7138. | + ![]() |
⇔ | + ![]() |
PDepNetwork #606 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -7.03 G298 (kcal/mol) = 95.64 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #606 ! Flux pairs: CH2CO(28), S(127); CF3(45), O(9); CF3(45)+CH2CO(28)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 -1.309e-03 -9.079e-04 -5.014e-04 / CHEB/ 3.529e+01 -2.310e-03 -1.602e-03 -8.849e-04 / CHEB/ 6.467e-01 -1.545e-03 -1.072e-03 -5.917e-04 / CHEB/ -4.850e-02 -6.850e-04 -4.751e-04 -2.623e-04 / CHEB/ -1.124e-01 -5.860e-05 -4.068e-05 -2.249e-05 / CHEB/ -6.687e-02 2.148e-04 1.488e-04 8.198e-05 / | |||||||||||||||||||
| 7152. | + ![]() |
⇔ | + ![]() |
PDepNetwork #608 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.00
S298 (cal/mol*K) = 22.24 G298 (kcal/mol) = 77.37 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #608 ! Flux pairs: S(1900), S(164); BR(90), CF3(45); BR(90)+S(1900)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.208e+01 -4.083e-01 -1.815e-01 -3.322e-02 / CHEB/ 2.841e+01 4.773e-01 1.878e-01 1.317e-02 / CHEB/ 1.304e-01 -3.432e-02 1.403e-02 2.512e-02 / CHEB/ -5.841e-03 -5.382e-02 -2.668e-02 -3.582e-03 / CHEB/ 7.201e-03 -1.285e-03 -6.383e-03 -6.661e-03 / CHEB/ 7.756e-03 1.300e-02 5.978e-03 2.867e-04 / | |||||||||||||||||||
| 7184. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -2.51 G298 (kcal/mol) = -17.55 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.61422, dn = +|- 0.0629114, dEa = +|- 0.342361 kJ/molMatched reaction 3465 CF3-2 + H2O2 <=> CHF3-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_7R!H-u0_N-7R!H->C] ! family: H_Abstraction H2O2(14)+CF3(45)=HO2(13)+CHF3(42) 1.305270e-03 4.663 1.851 | |||||||||||||||||||
| 7229. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.24
S298 (cal/mol*K) = -8.88 G298 (kcal/mol) = -56.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(127)=C2H6(31)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 7230. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.94
S298 (cal/mol*K) = 2.34 G298 (kcal/mol) = -13.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] ! family: H_Abstraction OH(2)+CHF3(42)=H2O(5)+CF3(45) 1.830140e+01 3.764 2.005 | |||||||||||||||||||
| 7345. | + ![]() |
⇔ | + ![]() |
PDepNetwork #609 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), C2H2(23); O2(157), O2(4); O2(157)+C2H2(23)(+M)=O2(4)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.494e+00 -1.497e-02 -1.032e-02 -5.637e-03 / CHEB/ 3.974e+00 1.181e-02 8.104e-03 4.392e-03 / CHEB/ -2.667e-01 2.272e-04 1.803e-04 1.203e-04 / CHEB/ -1.293e-01 2.800e-04 1.941e-04 1.071e-04 / CHEB/ -6.874e-02 1.653e-04 1.148e-04 6.352e-05 / CHEB/ -3.482e-02 7.165e-05 4.970e-05 2.744e-05 / | |||||||||||||||||||
| 7346. | + ![]() |
⇔ | + ![]() |
PDepNetwork #609 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = 5.81 G298 (kcal/mol) = -27.33 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), HCCO(21); O2(157), OH(2); O2(157)+C2H2(23)(+M)=OH(2)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.994e+00 -1.613e-03 -1.121e-03 -6.217e-04 / CHEB/ 1.618e+01 1.248e-03 8.672e-04 4.804e-04 / CHEB/ 5.952e-02 1.756e-04 1.223e-04 6.795e-05 / CHEB/ 6.473e-03 1.159e-05 8.109e-06 4.543e-06 / CHEB/ 1.316e-03 -1.383e-05 -9.608e-06 -5.318e-06 / CHEB/ 8.582e-04 -7.787e-06 -5.417e-06 -3.006e-06 / | |||||||||||||||||||
| 7444. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.39
S298 (cal/mol*K) = -1.26 G298 (kcal/mol) = -81.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(724)=HBR(92)+S(774) 8.953050e+16 -1.200 0.239 | |||||||||||||||||||
| 7522. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.29
S298 (cal/mol*K) = -0.13 G298 (kcal/mol) = -61.25 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O(9), OH(2); ! Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation O(9)+S(127)=OH(2)+CF3CCH(84) 5.000000e+13 0.000 2.390 | |||||||||||||||||||
| 593. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = 2.20 G298 (kcal/mol) = -0.13 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2CHO(35), C2H2O(215); HO2(13), H2O2(14); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R ! Multiplied by reaction path degeneracy 2.0 HO2(13)+CH2CHO(35)=H2O2(14)+C2H2O(215) 5.866720e+04 2.366 13.289 | |||||||||||||||||||
| 682. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.36
S298 (cal/mol*K) = -7.30 G298 (kcal/mol) = -70.19 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+C2H2O(215)=CO(15)+CH2CHO(35) 2.000000e+12 -0.000 1.928 | |||||||||||||||||||
| 961. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.97
S298 (cal/mol*K) = -6.97 G298 (kcal/mol) = -55.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+C2H2O(215)=CH2O(20)+CH2CHO(35) 1.810000e+13 -0.000 0.000 | |||||||||||||||||||
| 963. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -65.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H2O(215)=CH2O(20)+CH2CHO(35) 4.390410e+08 1.399 0.000 | |||||||||||||||||||
| 1008. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.04
S298 (cal/mol*K) = -2.74 G298 (kcal/mol) = -62.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O OH(2)+C2H2O(215)=H2O(5)+HCCO(21) 7.102930e+14 -0.416 5.748 | |||||||||||||||||||
| 1214. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.01
S298 (cal/mol*K) = -6.55 G298 (kcal/mol) = -50.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H2O(215)+C2H5(32)=CH2CHO(35)+C2H4(30) 2.571894e+13 -0.225 0.000 | |||||||||||||||||||
| 1276. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = -14.27 G298 (kcal/mol) = -41.71 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H2O(215), CH2CHO(35); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H2O(215)+S(140)=CH2CHO(35)+2-BTP(1) 9.999990e+11 0.000 0.655 | |||||||||||||||||||
| 1301. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = -6.63 G298 (kcal/mol) = -36.91 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H2O(215), CH2CHO(35); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N- ! Sp-5ClO-4C_Ext-1O-R HO2(13)+C2H2O(215)=O2(4)+CH2CHO(35) 3.913300e+06 1.593 1.356 | |||||||||||||||||||
| 7571. | ![]() |
⇔ | ![]() |
PDepNetwork #627 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66 G298 (kcal/mol) = -49.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #627 ! Flux pairs: C2H2O(215), CH2CO(28); C2H2O(215)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.099e+00 1.884e+00 -7.289e-02 -3.345e-02 / CHEB/ 1.200e+00 1.167e-01 6.737e-02 2.568e-02 / CHEB/ -1.504e-01 -6.263e-03 -2.310e-03 4.853e-04 / CHEB/ -1.136e-01 7.638e-03 3.613e-03 6.298e-04 / CHEB/ -1.127e-01 1.177e-02 6.464e-03 2.093e-03 / CHEB/ -7.712e-02 2.780e-03 1.964e-03 1.065e-03 / | |||||||||||||||||||
| 1409. | ![]() |
⇔ | + ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 88.05
S298 (cal/mol*K) = 28.32 G298 (kcal/mol) = 79.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), H(8); CH2CHO(35), C2H2O(215); CH2CHO(35)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.438e+01 1.984e+00 -1.132e-02 -6.162e-03 / CHEB/ 2.757e+01 1.717e-02 1.177e-02 6.364e-03 / CHEB/ -1.762e-01 -7.355e-04 -4.624e-04 -2.117e-04 / CHEB/ -4.814e-02 -8.490e-04 -5.879e-04 -3.236e-04 / CHEB/ 8.123e-03 -3.375e-04 -2.359e-04 -1.318e-04 / CHEB/ 1.995e-02 -3.983e-05 -2.902e-05 -1.730e-05 / | |||||||||||||||||||
| 1432. | ![]() |
⇔ | + ![]() |
PDepNetwork #22 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.56
S298 (cal/mol*K) = 26.26 G298 (kcal/mol) = 85.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), H(8); CH3CO(34), C2H2O(215); CH3CO(34)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.920e+01 1.983e+00 -1.147e-02 -6.244e-03 / CHEB/ 2.992e+01 1.762e-02 1.208e-02 6.542e-03 / CHEB/ 1.569e-01 -9.072e-04 -5.811e-04 -2.769e-04 / CHEB/ 1.083e-01 -9.329e-04 -6.465e-04 -3.564e-04 / CHEB/ 6.137e-02 -3.485e-04 -2.437e-04 -1.363e-04 / CHEB/ 2.187e-02 -2.829e-05 -2.103e-05 -1.290e-05 / | |||||||||||||||||||
| 1463. | + ![]() |
⇔ | + ![]() |
PDepNetwork #32 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 50.60
S298 (cal/mol*K) = 2.66 G298 (kcal/mol) = 49.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #32 ! Flux pairs: CH2CO(28), C2H2O(215); H(8), H(8); H(8)+CH2CO(28)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.093e+00 -1.601e-02 -1.101e-02 -5.995e-03 / CHEB/ 1.642e+01 1.724e-02 1.182e-02 6.394e-03 / CHEB/ 5.526e-02 -8.721e-04 -5.564e-04 -2.629e-04 / CHEB/ 2.614e-02 -9.041e-04 -6.265e-04 -3.453e-04 / CHEB/ 1.135e-02 -3.256e-04 -2.279e-04 -1.276e-04 / CHEB/ 3.971e-03 -1.457e-05 -1.150e-05 -7.630e-06 / | |||||||||||||||||||
| 1482. | + ![]() |
⇔ | + ![]() |
PDepNetwork #87 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = -3.39 G298 (kcal/mol) = 83.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), C2H2O(215); CH3(19), H(8); CO(15)+CH3(19)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.198e+01 -1.652e-02 -1.137e-02 -6.189e-03 / CHEB/ 2.697e+01 1.765e-02 1.210e-02 6.553e-03 / CHEB/ 2.307e-01 -9.490e-04 -6.099e-04 -2.925e-04 / CHEB/ 9.042e-02 -9.493e-04 -6.581e-04 -3.628e-04 / CHEB/ 3.285e-02 -3.434e-04 -2.403e-04 -1.345e-04 / CHEB/ 1.134e-02 -1.916e-05 -1.469e-05 -9.399e-06 / | |||||||||||||||||||
| 4465. | + ![]() |
⇔ | + ![]() |
PDepNetwork #249 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.10
S298 (cal/mol*K) = 9.09 G298 (kcal/mol) = 101.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #249 ! Flux pairs: C2H2(23), C2H2O(215); CH2O(20), CH2(T)(18); CH2O(20)+C2H2(23)(+M)=CH2(T)(18)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+01 -1.001e-02 -6.928e-03 -3.813e-03 / CHEB/ 3.408e+01 3.489e-03 2.409e-03 1.319e-03 / CHEB/ 6.449e-02 2.350e-03 1.622e-03 8.886e-04 / CHEB/ 1.855e-02 2.610e-04 1.828e-04 1.025e-04 / CHEB/ -6.411e-03 1.311e-05 1.037e-05 6.892e-06 / CHEB/ -7.328e-03 4.210e-05 2.927e-05 1.622e-05 / | |||||||||||||||||||
| 6513. | + ![]() |
⇔ | + ![]() |
PDepNetwork #149 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 10.85 G298 (kcal/mol) = 48.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #149 ! Flux pairs: C2H2(23), C2H2O(215); CO2(16), CO(15); CO2(16)+C2H2(23)(+M)=CO(15)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.286e+01 -2.041e-02 -1.405e-02 -7.655e-03 / CHEB/ 2.574e+01 1.297e-02 8.860e-03 4.768e-03 / CHEB/ -2.453e-02 4.677e-04 3.481e-04 2.138e-04 / CHEB/ -1.553e-02 2.979e-04 2.061e-04 1.133e-04 / CHEB/ -1.678e-02 1.522e-04 1.057e-04 5.840e-05 / CHEB/ -1.138e-02 8.060e-05 5.595e-05 3.093e-05 / | |||||||||||||||||||
| 7347. | + ![]() |
⇔ | + ![]() |
PDepNetwork #609 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.20 G298 (kcal/mol) = 20.23 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), C2H2O(215); O2(157), O(9); O2(157)+C2H2(23)(+M)=O(9)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.922e+00 -6.874e-03 -4.766e-03 -2.629e-03 / CHEB/ 7.211e+00 4.311e-03 2.985e-03 1.642e-03 / CHEB/ -2.876e-02 1.253e-03 8.704e-04 4.814e-04 / CHEB/ -5.734e-02 4.096e-04 2.848e-04 1.578e-04 / CHEB/ -3.338e-02 4.998e-05 3.507e-05 1.973e-05 / CHEB/ -1.379e-02 -3.825e-05 -2.640e-05 -1.445e-05 / | |||||||||||||||||||
| 23896. | + ![]() |
⇔ | ![]() |
PDepNetwork #1681 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42 G298 (kcal/mol) = -117.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1681 ! Flux pairs: O(9), CH2CO(28); C2H2(23), CH2CO(28); O(9)+C2H2(23)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.935e+00 1.974e+00 -1.808e-02 -9.746e-03 / CHEB/ -3.518e-02 2.392e-02 1.626e-02 8.675e-03 / CHEB/ -1.186e-01 2.925e-03 2.070e-03 1.180e-03 / CHEB/ -7.098e-02 -9.362e-04 -6.207e-04 -3.165e-04 / CHEB/ -5.441e-02 -9.321e-04 -6.384e-04 -3.449e-04 / CHEB/ 4.438e-04 -2.048e-05 -2.058e-05 -1.717e-05 / | |||||||||||||||||||
| 7543. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.28
S298 (cal/mol*K) = -2.66 G298 (kcal/mol) = -54.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(164)=CH2CO(28)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 7544. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -0.60 G298 (kcal/mol) = -60.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R CH2CHO(35)+S(164)=CH2CO(28)+S(140) 1.545560e+07 1.757 0.000 | |||||||||||||||||||
| 7567. | ![]() |
⇔ | + ![]() |
PDepNetwork #627 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 55.72
S298 (cal/mol*K) = 23.55 G298 (kcal/mol) = 48.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #627 ! Flux pairs: C2H2O(215), H(8); C2H2O(215), HCCO(21); C2H2O(215)(+M)=H(8)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.415e+01 1.933e+00 -4.362e-02 -2.148e-02 / CHEB/ 1.701e+01 8.343e-02 5.399e-02 2.632e-02 / CHEB/ 3.724e-01 -5.979e-03 -3.379e-03 -1.185e-03 / CHEB/ 1.047e-01 -1.153e-02 -7.739e-03 -4.034e-03 / CHEB/ -7.799e-02 -2.949e-03 -1.943e-03 -9.798e-04 / CHEB/ -6.520e-02 3.318e-03 2.182e-03 1.097e-03 / | |||||||||||||||||||
| 23895. | + ![]() |
⇔ | ![]() |
PDepNetwork #1681 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75 G298 (kcal/mol) = -68.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1681 ! Flux pairs: O(9), C2H2O(215); C2H2(23), C2H2O(215); O(9)+C2H2(23)(+M)=C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.361e+00 2.000e+00 -6.825e-05 -3.609e-05 / CHEB/ 5.718e-01 7.845e-05 5.221e-05 2.682e-05 / CHEB/ 2.486e-01 6.633e-06 4.805e-06 2.835e-06 / CHEB/ 3.733e-02 -3.340e-06 -2.045e-06 -8.816e-07 / CHEB/ -5.040e-02 7.236e-06 4.919e-06 2.625e-06 / CHEB/ -3.464e-02 -3.059e-06 -2.062e-06 -1.084e-06 / | |||||||||||||||||||
| 7631. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 6.98 G298 (kcal/mol) = -1.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); BR(90), HBR(92); ! Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] ! family: H_Abstraction BR(90)+CH2O(20)=HBR(92)+HCO(17) 1.020000e+13 0.000 1.600 | |||||||||||||||||||
| 7642. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -10.68 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); HBR(92), BR(90); ! Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+C2H5(32)=BR(90)+C2H6(31) 4.400000e+08 1.490 -2.810 | |||||||||||||||||||
| 8130. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.92
S298 (cal/mol*K) = -9.02 G298 (kcal/mol) = -66.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(127)=C2H4(30)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 8224. | + ![]() |
⇔ | + ![]() |
PDepNetwork #61 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -13.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #61 ! Flux pairs: CH2CO(28), CH3O2(428); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.673e+00 -4.601e-02 -3.085e-02 -1.606e-02 / CHEB/ 1.310e+01 5.064e-02 3.354e-02 1.708e-02 / CHEB/ 4.176e-01 -7.599e-03 -4.678e-03 -2.048e-03 / CHEB/ 1.367e-01 -3.356e-03 -2.371e-03 -1.347e-03 / CHEB/ 4.457e-02 -5.372e-04 -3.937e-04 -2.370e-04 / CHEB/ 1.355e-02 4.996e-04 3.379e-04 1.786e-04 / DUPLICATE | |||||||||||||||||||
| 8251. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.19
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -61.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(724)=CBr(425)+S(774) 1.916180e+15 -0.546 0.175 | |||||||||||||||||||
| 8299. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -51.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H5(32), C2H4(30); ! Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] ! family: Disproportionation BR(90)+C2H5(32)=HBR(92)+C2H4(30) 7.110000e+12 0.000 0.000 | |||||||||||||||||||
| 8308. | + ![]() |
⇔ | + ![]() |
PDepNetwork #107 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 97.78
S298 (cal/mol*K) = 3.84 G298 (kcal/mol) = 96.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #107 ! Flux pairs: C2H5(32), CH3CO(34); CO(15), CH2(S)(25); CO(15)+C2H5(32)(+M)=CH2(S)(25)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.623e+01 -6.206e-04 -4.318e-04 -2.396e-04 / CHEB/ 3.143e+01 3.272e-04 2.276e-04 1.263e-04 / CHEB/ 1.662e-02 -2.251e-04 -1.566e-04 -8.685e-05 / CHEB/ -4.644e-03 -9.149e-05 -6.367e-05 -3.534e-05 / CHEB/ -4.404e-03 2.048e-06 1.423e-06 7.884e-07 / CHEB/ -2.800e-03 8.560e-07 6.016e-07 3.394e-07 / | |||||||||||||||||||
| 5813. | + ![]() |
⇔ | + ![]() |
PDepNetwork #242 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -10.24 G298 (kcal/mol) = 10.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(1838); CH3(19), H(8); CH3(19)+2-BTP(1)(+M)=H(8)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.884e+00 -1.423e+00 -9.446e-02 -3.417e-03 / CHEB/ 6.621e+00 8.985e-01 -1.096e-01 -1.874e-02 / CHEB/ 3.855e-01 3.955e-01 1.900e-02 -2.530e-02 / CHEB/ -7.781e-02 3.879e-02 6.478e-02 -8.457e-03 / CHEB/ -2.307e-02 -6.200e-02 3.517e-02 9.047e-03 / CHEB/ 2.883e-02 -2.910e-02 5.452e-04 9.778e-03 / | |||||||||||||||||||
| 5846. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10 G298 (kcal/mol) = -9.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(427)=HO2(13)+S(1838) 1.155372e+12 -0.320 4.975 | |||||||||||||||||||
| 5857. | ![]() |
⇔ | + ![]() |
PDepNetwork #551 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 38.28
S298 (cal/mol*K) = 18.59 G298 (kcal/mol) = 32.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), H(8); S(427), S(1838); S(427)(+M)=H(8)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.467e+00 3.980e-01 -7.718e-02 -1.382e-03 / CHEB/ 1.282e+01 6.778e-01 -1.153e-01 -8.767e-03 / CHEB/ -1.813e-01 4.114e-01 -3.589e-02 -1.690e-02 / CHEB/ -1.310e-01 1.622e-01 2.116e-02 -1.504e-02 / CHEB/ -4.940e-02 2.578e-02 3.246e-02 -5.514e-03 / CHEB/ -1.374e-02 -9.466e-03 1.737e-02 1.911e-03 / | |||||||||||||||||||
| 5944. | + ![]() |
⇔ | + ![]() |
PDepNetwork #552 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10 G298 (kcal/mol) = -9.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #552 ! Flux pairs: S(427), S(1838); O2(4), HO2(13); O2(4)+S(427)(+M)=HO2(13)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.248e+00 -4.458e-01 -1.289e-01 -9.969e-03 / CHEB/ 2.268e+00 6.304e-01 1.570e-01 -9.232e-04 / CHEB/ 1.986e-01 -1.800e-01 -5.695e-03 2.032e-02 / CHEB/ 1.363e-01 -3.410e-02 -3.321e-02 -8.412e-03 / CHEB/ 7.283e-02 3.081e-02 6.738e-03 -3.811e-03 / CHEB/ 2.049e-02 4.308e-03 6.623e-03 2.712e-03 / | |||||||||||||||||||
| 8848. | + ![]() |
⇔ | ![]() |
PDepNetwork #680 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.70
S298 (cal/mol*K) = -42.55 G298 (kcal/mol) = -4.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #680 ! Flux pairs: HO2(13), S(1853); S(1838), S(1853); HO2(13)+S(1838)(+M)=S(1853)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.011e+00 1.277e+00 -1.258e-01 2.866e-03 / CHEB/ 3.215e+00 8.947e-01 1.093e-01 -2.014e-02 / CHEB/ -1.281e-01 -8.380e-02 5.208e-02 1.891e-02 / CHEB/ 1.235e-01 -1.053e-01 -2.749e-02 4.514e-03 / CHEB/ 4.359e-02 3.311e-03 -1.297e-02 -5.225e-03 / CHEB/ -1.005e-02 1.461e-02 2.936e-03 -1.629e-03 / | |||||||||||||||||||
| 8376. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.46
S298 (cal/mol*K) = -10.98 G298 (kcal/mol) = -69.19 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), S(1838); S(427), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(130)+S(427)=2-BTP(1)+S(1838) 2.420000e+12 -0.000 0.253 | |||||||||||||||||||
| 8393. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -10.72 G298 (kcal/mol) = -63.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(427), S(1838); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(427)=CH4(3)+S(1838) 1.664092e+13 -0.320 0.000 | |||||||||||||||||||
| 8406. | ![]() |
⇔ | + ![]() |
PDepNetwork #669 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 111.80
S298 (cal/mol*K) = 36.49 G298 (kcal/mol) = 100.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(S)(25); S(1838), 2-BTP(1); S(1838)(+M)=CH2(S)(25)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.062e+01 1.095e+00 -2.238e-01 1.020e-02 / CHEB/ 3.363e+01 7.479e-01 8.055e-02 -6.350e-02 / CHEB/ -9.396e-01 1.194e-01 7.291e-02 2.601e-03 / CHEB/ -3.652e-01 -5.947e-02 5.651e-03 1.422e-02 / CHEB/ -8.872e-02 -5.566e-02 -1.918e-02 3.238e-03 / CHEB/ 1.219e-02 -1.986e-02 -1.374e-02 -3.528e-03 / | |||||||||||||||||||
| 8407. | ![]() |
⇔ | + ![]() |
PDepNetwork #669 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.95
S298 (cal/mol*K) = 39.81 G298 (kcal/mol) = 91.09 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH3(19); S(1838), S(130); S(1838)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.574e+01 7.642e-01 -1.417e-01 1.344e-02 / CHEB/ 3.102e+01 9.145e-01 -4.141e-02 -4.209e-02 / CHEB/ -9.577e-01 2.810e-01 6.684e-02 -2.464e-02 / CHEB/ -4.121e-01 -1.786e-02 4.113e-02 5.155e-03 / CHEB/ -1.131e-01 -7.428e-02 -2.169e-03 9.866e-03 / CHEB/ 5.717e-03 -4.662e-02 -1.665e-02 2.563e-03 / | |||||||||||||||||||
| 8461. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -0.74 G298 (kcal/mol) = -71.50 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: BR(90), HBR(92); HCO(17), CO(15); ! Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] ! family: CO_Disproportionation BR(90)+HCO(17)=HBR(92)+CO(15) 1.700000e+14 0.000 0.000 | |||||||||||||||||||
| 8481. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -9.10 G298 (kcal/mol) = -69.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); S(427), S(1838); ! Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(427)=CH3(19)+S(1838) 3.620000e+12 0.000 0.247 | |||||||||||||||||||
| 8500. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.02
S298 (cal/mol*K) = -10.15 G298 (kcal/mol) = -47.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), S(1838); S(427), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(427)=CH2O(20)+S(1838) 5.244800e+10 0.521 0.000 | |||||||||||||||||||
| 8585. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.04
S298 (cal/mol*K) = -7.62 G298 (kcal/mol) = -65.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), S(1838); S(427), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(427)=CH2CO(28)+S(1838) 2.420000e+12 -0.000 0.482 | |||||||||||||||||||
| 8606. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -12.12 G298 (kcal/mol) = -58.86 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(427)=C2H6(31)+S(1838) 3.739400e+12 -0.032 0.000 | |||||||||||||||||||
| 8616. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -7.70 G298 (kcal/mol) = -78.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(427)=H2O(5)+S(1838) 2.192400e+12 0.398 1.497 | |||||||||||||||||||
| 8628. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.12
S298 (cal/mol*K) = -3.17 G298 (kcal/mol) = -48.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(427)=HBR(92)+S(1838) 2.469180e+11 0.638 4.493 | |||||||||||||||||||
| 8747. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.54
S298 (cal/mol*K) = -10.04 G298 (kcal/mol) = -64.54 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(427)=CHF3(42)+S(1838) 6.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 8870. | + ![]() |
⇔ | + ![]() |
PDepNetwork #699 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #699 ! Flux pairs: S(1838), S(1838); O2(157), O2(4); O2(157)+S(1838)(+M)=O2(4)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.558e+00 -2.717e-02 -1.863e-02 -1.008e-02 / CHEB/ 3.068e+00 1.807e-02 1.226e-02 6.527e-03 / CHEB/ 2.880e-01 5.587e-04 4.352e-04 2.836e-04 / CHEB/ 8.594e-02 3.968e-04 2.736e-04 1.496e-04 / CHEB/ 2.699e-02 2.029e-04 1.408e-04 7.770e-05 / CHEB/ 7.980e-03 1.031e-04 7.162e-05 3.962e-05 / DUPLICATE | |||||||||||||||||||
| 8910. | + ![]() |
⇔ | + ![]() |
PDepNetwork #698 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #698 ! Flux pairs: S(1838), S(1838); O2(157), O2(4); O2(157)+S(1838)(+M)=O2(4)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.808e+00 -2.127e-02 -1.461e-02 -7.932e-03 / CHEB/ 3.856e+00 1.640e-02 1.117e-02 5.983e-03 / CHEB/ -1.683e-01 -1.972e-03 -1.306e-03 -6.645e-04 / CHEB/ -4.065e-02 -5.153e-04 -3.597e-04 -2.007e-04 / CHEB/ -2.283e-02 1.237e-04 8.406e-05 4.482e-05 / CHEB/ -1.769e-02 2.347e-04 1.618e-04 8.844e-05 / DUPLICATE | |||||||||||||||||||
| 9109. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.93
S298 (cal/mol*K) = -8.62 G298 (kcal/mol) = -43.36 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_N-4R!H->N HBR(92)+C2H(22)=BR(90)+C2H2(23) 2.938610e+05 2.495 0.000 | |||||||||||||||||||
| 9212. | + ![]() |
⇔ | + ![]() |
PDepNetwork #59 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -13.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #59 ! Flux pairs: CH2CO(28), CH3O2(428); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -1.171e-02 -8.088e-03 -4.435e-03 / CHEB/ 2.333e+01 1.010e-02 6.950e-03 3.786e-03 / CHEB/ 3.360e-01 -2.025e-03 -1.382e-03 -7.416e-04 / CHEB/ 1.125e-01 -1.149e-03 -7.977e-04 -4.413e-04 / CHEB/ 3.416e-02 -1.559e-04 -1.097e-04 -6.198e-05 / CHEB/ 7.660e-03 1.721e-04 1.193e-04 6.577e-05 / DUPLICATE | |||||||||||||||||||
| 9213. | + ![]() |
⇔ | + ![]() |
PDepNetwork #59 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = -3.97 G298 (kcal/mol) = 12.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #59 ! Flux pairs: CH2CO(28), CH2CHO(35); HO2(13), O2(4); HO2(13)+CH2CO(28)(+M)=O2(4)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.391e-01 -2.685e-01 -1.409e-01 -4.248e-02 / CHEB/ 8.375e+00 2.982e-01 1.449e-01 3.265e-02 / CHEB/ 2.273e-01 -2.078e-02 6.033e-04 1.043e-02 / CHEB/ 7.386e-02 -2.873e-02 -1.602e-02 -5.081e-03 / CHEB/ 2.970e-02 -2.835e-03 -3.466e-03 -2.967e-03 / CHEB/ 1.248e-02 4.724e-03 2.359e-03 4.703e-04 / | |||||||||||||||||||
| 9288. | + ![]() |
⇔ | + ![]() |
PDepNetwork #676 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #676 ! Flux pairs: S(161), S(200); HO2(13), HO2(13); HO2(13)+S(161)(+M)=HO2(13)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.379e+00 -7.873e-01 -2.749e-01 -1.176e-02 / CHEB/ 1.873e+01 4.656e-01 1.087e-01 -3.473e-02 / CHEB/ 2.715e-02 2.026e-01 7.527e-02 -3.674e-04 / CHEB/ -2.069e-02 8.716e-02 3.827e-02 6.353e-03 / CHEB/ -5.494e-02 -7.719e-03 1.325e-02 1.131e-02 / CHEB/ -4.249e-02 -2.845e-02 -1.068e-03 7.563e-03 / | |||||||||||||||||||
| 9305. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -5.76 G298 (kcal/mol) = -47.54 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); CH3(19), CH4(3); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1 CH3(19)+C2H2O(215)=CH4(3)+HCCO(21) 4.634680e+11 -0.049 0.000 | |||||||||||||||||||
| 9312. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = -7.20 G298 (kcal/mol) = -62.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(495)=CBr(425)+C2H2(23) 1.916180e+15 -0.546 0.166 | |||||||||||||||||||
| 9329. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.78
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -67.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H5(32)=CHF3(42)+C2H4(30) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 9359. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -0.19 G298 (kcal/mol) = -15.35 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); O(9), OH(2); ! Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] ! family: H_Abstraction O(9)+HBR(92)=BR(90)+OH(2) 5.126500e+08 1.573 0.632 | |||||||||||||||||||
| 9428. | + ![]() |
⇔ | + ![]() |
PDepNetwork #723 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 9.48
S298 (cal/mol*K) = -8.16 G298 (kcal/mol) = 11.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(127); CF2(43), BR(90); CF2(43)+S(125)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.364e+00 -3.568e-01 -1.022e-01 -1.401e-02 / CHEB/ 1.261e+01 -9.554e-02 -3.767e-03 7.579e-03 / CHEB/ -9.451e-01 2.349e-01 1.713e-02 -1.546e-02 / CHEB/ -2.732e-01 8.900e-02 -7.556e-03 -2.334e-03 / CHEB/ -1.316e-01 1.484e-02 1.771e-02 9.438e-04 / CHEB/ -9.217e-02 8.266e-03 1.026e-02 -5.115e-03 / | |||||||||||||||||||
| 9429. | + ![]() |
⇔ | + ![]() |
PDepNetwork #723 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 33.35
S298 (cal/mol*K) = 2.25 G298 (kcal/mol) = 32.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(129); CF2(43), CF3(45); CF2(43)+S(125)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.027e+00 -2.311e-01 -7.586e-02 -1.356e-02 / CHEB/ 1.309e+01 -1.836e-02 6.886e-03 4.578e-03 / CHEB/ -5.445e-01 1.562e-01 1.496e-02 -1.105e-02 / CHEB/ -1.467e-01 2.887e-02 -4.136e-03 6.454e-04 / CHEB/ -1.113e-01 -3.277e-03 1.324e-02 1.989e-03 / CHEB/ -9.583e-02 5.638e-03 5.099e-03 -2.540e-03 / | |||||||||||||||||||
| 9430. | + ![]() |
⇔ | + ![]() |
PDepNetwork #723 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 41.54
S298 (cal/mol*K) = -13.01 G298 (kcal/mol) = 45.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(130); CF2(43), H(8); CF2(43)+S(125)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.394e+00 -1.415e-01 -5.403e-02 -1.202e-02 / CHEB/ 1.446e+01 8.358e-03 8.123e-03 2.453e-03 / CHEB/ -1.740e-01 8.248e-02 9.141e-03 -6.939e-03 / CHEB/ -8.051e-02 1.330e-04 -2.248e-03 1.731e-03 / CHEB/ -1.108e-01 -1.008e-03 8.683e-03 1.413e-03 / CHEB/ -9.982e-02 7.788e-03 2.137e-03 -1.244e-03 / | |||||||||||||||||||
| 9463. | + ![]() |
⇔ | + ![]() |
PDepNetwork #709 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #709 ! Flux pairs: S(161), S(200); CF3O2(820), CF3O2(820); CF3O2(820)+S(161)(+M)=CF3O2(820)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.315e+00 -6.911e-01 -2.539e-01 -2.203e-02 / CHEB/ 1.865e+01 5.331e-01 1.227e-01 -3.867e-02 / CHEB/ -9.070e-02 4.601e-02 6.327e-02 2.518e-02 / CHEB/ -1.944e-02 5.072e-02 2.335e-02 9.646e-03 / CHEB/ -8.355e-04 3.908e-02 1.591e-02 2.749e-03 / CHEB/ -1.882e-02 -5.623e-03 2.926e-03 4.191e-03 / | |||||||||||||||||||
| 9762. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 38.86
S298 (cal/mol*K) = 35.96 G298 (kcal/mol) = 28.15 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), BR(90); S(161), S(1329); S(161)(+M)=BR(90)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 3.816e-01 -6.104e-02 9.837e-05 / CHEB/ 1.830e+01 6.696e-01 -8.388e-02 -1.006e-03 / CHEB/ -1.222e+00 4.259e-01 -2.434e-02 -9.667e-03 / CHEB/ -5.430e-01 1.840e-01 1.890e-02 -9.892e-03 / CHEB/ -2.185e-01 3.161e-02 2.815e-02 -2.948e-03 / CHEB/ -6.695e-02 -2.827e-02 1.550e-02 2.788e-03 / | |||||||||||||||||||
| 9763. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.31
S298 (cal/mol*K) = 46.76 G298 (kcal/mol) = 42.37 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CF3(45); S(161), S(559); S(161)(+M)=CF3(45)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.172e+01 3.500e-01 -5.630e-02 -5.736e-04 / CHEB/ 2.049e+01 6.249e-01 -7.933e-02 -3.189e-04 / CHEB/ -4.701e-01 4.133e-01 -2.930e-02 -7.822e-03 / CHEB/ -3.180e-01 1.936e-01 1.151e-02 -8.940e-03 / CHEB/ -1.475e-01 4.534e-02 2.454e-02 -3.540e-03 / CHEB/ -4.471e-02 -2.017e-02 1.596e-02 1.846e-03 / | |||||||||||||||||||
| 9788. | + ![]() |
⇔ | + ![]() |
PDepNetwork #542 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 64.81
S298 (cal/mol*K) = 4.39 G298 (kcal/mol) = 63.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #542 ! Flux pairs: CF3CCH(84), S(127); CH2CO(28), HCCO(21); CH2CO(28)+CF3CCH(84)(+M)=HCCO(21)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.653e+01 -7.675e-01 -2.456e-01 -8.352e-03 / CHEB/ 2.205e+01 6.514e-01 1.159e-01 -5.637e-02 / CHEB/ 2.213e-01 4.685e-02 6.731e-02 2.084e-02 / CHEB/ -1.337e-02 -4.372e-02 2.339e-03 1.785e-02 / CHEB/ -1.657e-02 1.532e-03 -3.454e-03 1.609e-03 / CHEB/ -2.115e-03 2.545e-02 7.235e-03 -1.634e-03 / | |||||||||||||||||||
| 9789. | + ![]() |
⇔ | + ![]() |
PDepNetwork #542 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 91.54
S298 (cal/mol*K) = 2.44 G298 (kcal/mol) = 90.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #542 ! Flux pairs: CF3CCH(84), S(1329); CH2CO(28), C2H(22); CH2CO(28)+CF3CCH(84)(+M)=C2H(22)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.682e+01 -3.773e-01 -1.883e-01 -4.908e-02 / CHEB/ 2.997e+01 3.531e-01 1.505e-01 1.510e-02 / CHEB/ 1.083e-01 -9.222e-03 1.367e-02 1.859e-02 / CHEB/ -3.618e-03 -2.761e-02 -1.202e-02 2.483e-04 / CHEB/ -2.163e-03 7.028e-03 1.519e-03 -1.423e-03 / CHEB/ 3.674e-03 1.690e-02 8.802e-03 2.219e-03 / | |||||||||||||||||||
| 9869. | + ![]() |
⇔ | + ![]() |
PDepNetwork #742 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #742 ! Flux pairs: C2H4(30), C2H4(30); O2(157), O2(4); O2(157)+C2H4(30)(+M)=O2(4)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.885e+00 -2.267e-02 -1.558e-02 -8.470e-03 / CHEB/ 5.852e+00 1.479e-02 1.008e-02 5.405e-03 / CHEB/ 2.805e-01 4.780e-04 3.630e-04 2.290e-04 / CHEB/ 8.523e-02 3.152e-04 2.177e-04 1.194e-04 / CHEB/ 2.783e-02 1.465e-04 1.018e-04 5.633e-05 / CHEB/ 9.023e-03 7.335e-05 5.094e-05 2.818e-05 / | |||||||||||||||||||
| 9870. | + ![]() |
⇔ | + ![]() |
PDepNetwork #742 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = 4.37 G298 (kcal/mol) = -24.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #742 ! Flux pairs: C2H4(30), CH2CHO(35); O2(157), OH(2); O2(157)+C2H4(30)(+M)=OH(2)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.185e+00 -2.159e-02 -1.485e-02 -8.077e-03 / CHEB/ 1.796e+01 1.474e-02 1.006e-02 5.405e-03 / CHEB/ 2.059e-01 7.977e-04 5.819e-04 3.473e-04 / CHEB/ 4.878e-02 4.512e-04 3.125e-04 1.721e-04 / CHEB/ 1.155e-02 1.898e-04 1.321e-04 7.340e-05 / CHEB/ 2.575e-03 7.595e-05 5.299e-05 2.953e-05 / | |||||||||||||||||||
| 9887. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.13
S298 (cal/mol*K) = -7.61 G298 (kcal/mol) = -87.87 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CF3(45), CHF3(42); ! Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] ! family: CO_Disproportionation CF3(45)+HCO(17)=CO(15)+CHF3(42) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 9890. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.52
S298 (cal/mol*K) = 0.11 G298 (kcal/mol) = -17.55 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH2O(20)=CHF3(42)+HCO(17) 4.388310e-03 4.829 2.222 | |||||||||||||||||||
| 9893. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -4.91 G298 (kcal/mol) = -66.69 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R CH2OH(33)+S(164)=CH2O(20)+S(140) 1.545560e+07 1.757 0.000 | |||||||||||||||||||
| 9894. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.24
S298 (cal/mol*K) = -2.54 G298 (kcal/mol) = -76.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(164)=CH2O(20)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 9903. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.64
S298 (cal/mol*K) = -4.07 G298 (kcal/mol) = -62.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(127)=CH3OH(26)+CF3CCH(84) 2.490260e+17 -1.636 1.231 | |||||||||||||||||||
| 9905. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = -6.43 G298 (kcal/mol) = -52.65 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(127)=CH3OH(26)+CF3CCH(84) 6.666660e+11 0.000 0.116 | |||||||||||||||||||
| 9906. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 23.03
S298 (cal/mol*K) = 9.09 G298 (kcal/mol) = 20.33 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H4(30), C2H3(29); BR(90), HBR(92); ! Matched reaction 3204 Br-2 + C2H4-2 <=> BrH-2 + C2H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_N-3BrIOS->O_3BrS->Br] ! family: H_Abstraction BR(90)+C2H4(30)=HBR(92)+C2H3(29) 5.000000e+12 0.000 25.000 | |||||||||||||||||||
| 9912. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.07
S298 (cal/mol*K) = 2.08 G298 (kcal/mol) = -5.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C ! Multiplied by reaction path degeneracy 6.0 CF3(45)+C2H6(31)=CHF3(42)+C2H5(32) 4.649286e-04 5.221 3.911 | |||||||||||||||||||
| 9966. | + ![]() |
⇔ | + ![]() |
PDepNetwork #706 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #706 ! Flux pairs: S(161), S(200); CH3O2(428), CH3O2(428); CH3O2(428)+S(161)(+M)=CH3O2(428)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.530e+00 -8.056e-01 -2.624e-01 -5.575e-03 / CHEB/ 1.873e+01 5.502e-01 1.116e-01 -4.231e-02 / CHEB/ -1.393e-02 1.755e-01 8.274e-02 7.301e-03 / CHEB/ -1.535e-02 7.935e-02 3.669e-02 8.935e-03 / CHEB/ -4.087e-02 -4.355e-03 1.169e-02 1.005e-02 / CHEB/ -3.831e-02 -3.155e-02 -3.624e-03 6.714e-03 / | |||||||||||||||||||
| 10068. | + ![]() |
⇔ | + ![]() |
PDepNetwork #65 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 89.91
S298 (cal/mol*K) = 0.06 G298 (kcal/mol) = 89.89 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #65 ! Flux pairs: C2H4(30), CH3O2(428); HO2(13), CH2(S)(25); HO2(13)+C2H4(30)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.432e+01 -7.407e-04 -5.154e-04 -2.859e-04 / CHEB/ 3.565e+01 -3.951e-04 -2.747e-04 -1.522e-04 / CHEB/ 4.517e-01 -1.162e-04 -8.069e-05 -4.463e-05 / CHEB/ 9.821e-02 -1.311e-04 -9.110e-05 -5.044e-05 / CHEB/ 1.752e-02 -1.233e-04 -8.572e-05 -4.747e-05 / CHEB/ -2.588e-04 -7.110e-05 -4.940e-05 -2.735e-05 / | |||||||||||||||||||
| 10070. | + ![]() |
⇔ | + ![]() |
PDepNetwork #65 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.34
S298 (cal/mol*K) = -0.13 G298 (kcal/mol) = -46.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #65 ! Flux pairs: C2H4(30), CH3CHO(36); HO2(13), OH(2); HO2(13)+C2H4(30)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.438e-01 -4.844e-01 -1.962e-01 -2.763e-02 / CHEB/ 8.184e+00 4.314e-01 1.538e-01 3.651e-03 / CHEB/ 4.854e-01 7.937e-02 3.875e-02 1.118e-02 / CHEB/ 1.298e-01 -3.535e-02 -6.161e-03 5.014e-03 / CHEB/ 3.525e-02 -2.674e-02 -1.020e-02 -8.679e-04 / CHEB/ 1.192e-02 -4.988e-03 -3.928e-03 -1.752e-03 / | |||||||||||||||||||
| 10167. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74 G298 (kcal/mol) = -6.08 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_N-3C-u1 OH(2)+CH2(T)(18)=O(9)+CH3(19) 3.176300e+05 2.140 2.594 | |||||||||||||||||||
| 10168. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = -5.02 G298 (kcal/mol) = -0.12 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H2(10), H(8); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] ! family: H_Abstraction H2(10)+CF3(45)=H(8)+CHF3(42) 2.581450e-02 4.225 5.049 | |||||||||||||||||||
| 10217. | + ![]() |
⇔ | + ![]() |
PDepNetwork #770 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = 5.74 G298 (kcal/mol) = 6.08 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #770 ! Flux pairs: CH3(19), CH2(T)(18); O(9), OH(2); O(9)+CH3(19)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.389e+00 -4.496e-03 -3.122e-03 -1.726e-03 / CHEB/ 3.509e+00 4.042e-03 2.804e-03 1.548e-03 / CHEB/ 3.735e-01 3.142e-04 2.199e-04 1.232e-04 / CHEB/ 1.292e-01 -1.585e-04 -1.098e-04 -6.039e-05 / CHEB/ 4.143e-02 -1.070e-04 -7.443e-05 -4.128e-05 / CHEB/ 1.116e-02 -4.744e-05 -3.304e-05 -1.837e-05 / | |||||||||||||||||||
| 4158. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -17.96 G298 (kcal/mol) = -52.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+S(140)=CBr(425)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 4162. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -10.32 G298 (kcal/mol) = -47.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); HO2(13), O2(4); ! Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH2Br(969)=O2(4)+CBr(425) 2.000000e+12 0.000 0.000 | |||||||||||||||||||
| 13699. | + ![]() |
⇔ | ![]() |
PDepNetwork #1060 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.17
S298 (cal/mol*K) = -32.01 G298 (kcal/mol) = -90.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1060 ! Flux pairs: H(8), CBr(425); CH2Br(969), CBr(425); H(8)+CH2Br(969)(+M)=CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.252e+01 1.455e+00 -2.405e-01 -3.949e-02 / CHEB/ -8.952e-01 3.533e-01 1.283e-01 -1.964e-03 / CHEB/ -4.493e-01 9.350e-02 4.792e-02 1.153e-02 / CHEB/ -2.059e-01 1.426e-02 1.149e-02 6.115e-03 / CHEB/ -9.084e-02 -1.071e-03 1.166e-03 1.781e-03 / CHEB/ -3.940e-02 -1.797e-03 -4.585e-04 3.325e-04 / | |||||||||||||||||||
| 5138. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.65
S298 (cal/mol*K) = -10.19 G298 (kcal/mol) = -55.62 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(127)=CBr(425)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 5830. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.81
S298 (cal/mol*K) = 2.70 G298 (kcal/mol) = -5.61 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CH3(19), CH4(3); ! Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] ! family: H_Abstraction CH3(19)+CBr(425)=CH2Br(969)+CH4(3) 5.042920e-03 4.715 7.592 | |||||||||||||||||||
| 6211. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -8.42 G298 (kcal/mol) = -54.71 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3CO(34)=CBr(425)+CH2CO(28) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 6212. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.73
S298 (cal/mol*K) = -6.36 G298 (kcal/mol) = -60.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2Br(969)+CH2CHO(35)=CBr(425)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 6219. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.77
S298 (cal/mol*K) = -10.25 G298 (kcal/mol) = -9.71 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); HBR(92), BR(90); ! Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] ! family: H_Abstraction HBR(92)+CH2Br(969)=BR(90)+CBr(425) 3.500000e+12 0.000 1.750 | |||||||||||||||||||
| 13701. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1060 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.97
S298 (cal/mol*K) = -2.56 G298 (kcal/mol) = -29.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1060 ! Flux pairs: CH2Br(969), CH3(19); H(8), BR(90); H(8)+CH2Br(969)(+M)=BR(90)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.322e+01 -5.102e-01 -2.254e-01 -3.730e-02 / CHEB/ -3.051e-01 3.779e-01 1.437e-01 4.129e-03 / CHEB/ -2.105e-01 9.046e-02 4.910e-02 1.423e-02 / CHEB/ -1.064e-01 7.118e-03 8.605e-03 6.150e-03 / CHEB/ -4.656e-02 -5.149e-03 -9.879e-04 1.213e-03 / CHEB/ -1.884e-02 -3.420e-03 -1.443e-03 -4.299e-05 / | |||||||||||||||||||
| 7059. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -10.66 G298 (kcal/mol) = -66.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS CH2Br(969)+CH2OH(33)=CH2O(20)+CBr(425) 1.648990e+07 1.898 0.000 | |||||||||||||||||||
| 7060. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.18
S298 (cal/mol*K) = -8.30 G298 (kcal/mol) = -76.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3O(27)=CH2O(20)+CBr(425) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 7101. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 3.38 G298 (kcal/mol) = -6.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] ! family: H_Abstraction CF3(45)+CBr(425)=CHF3(42)+CH2Br(969) 1.595990e-05 5.456 5.215 | |||||||||||||||||||
| 7186. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.65
S298 (cal/mol*K) = -5.89 G298 (kcal/mol) = -10.90 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.14915, dn = +|- 0.0182645, dEa = +|- 0.0993945 kJ/molMatched reaction 3317 CH2Br-2 + H2O2 <=> CH3Br-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0_N-5R!H->Br] ! family: H_Abstraction H2O2(14)+CH2Br(969)=HO2(13)+CBr(425) 8.896610e-03 3.960 -0.149 | |||||||||||||||||||
| 8302. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.13
S298 (cal/mol*K) = -10.25 G298 (kcal/mol) = -61.07 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+C2H5(32)=CBr(425)+C2H4(30) 4.190850e+08 1.406 0.000 | |||||||||||||||||||
| 8755. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -13.42 G298 (kcal/mol) = -57.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(427)=CBr(425)+S(1838) 5.244800e+10 0.521 0.000 | |||||||||||||||||||
| 9311. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -12.42 G298 (kcal/mol) = -60.71 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+C2H3(29)=CBr(425)+C2H2(23) 2.793900e+08 1.406 0.000 | |||||||||||||||||||
| 9363. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.49
S298 (cal/mol*K) = -10.99 G298 (kcal/mol) = -81.21 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CH2Br(969), CBr(425); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br HCO(17)+CH2Br(969)=CO(15)+CBr(425) 5.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 9883. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 10.06 G298 (kcal/mol) = -5.63 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); O(9), OH(2); ! Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] ! family: H_Abstraction O(9)+CBr(425)=OH(2)+CH2Br(969) 1.700000e+05 2.330 4.210 | |||||||||||||||||||
| 10148. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = 5.72 G298 (kcal/mol) = -20.30 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); OH(2), H2O(5); ! Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] ! family: H_Abstraction OH(2)+CBr(425)=H2O(5)+CH2Br(969) 6.930130e+02 3.222 0.052 | |||||||||||||||||||
| 10260. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 8.41 G298 (kcal/mol) = -6.54 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); H(8), H2(10); ! Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_N-3HNO->O_N-4BrFNS->F_N-4BrNS->N_1CNO->C_4BrS->Br] ! family: H_Abstraction H(8)+CBr(425)=H2(10)+CH2Br(969) 5.045470e+02 3.399 7.112 | |||||||||||||||||||
| 10487. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -6.68 G298 (kcal/mol) = -1.02 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); OH(2), O(9); ! Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] ! family: H_Abstraction OH(2)+CF3(45)=O(9)+CHF3(42) 2.278490e-03 4.511 3.727 | |||||||||||||||||||
| 10488. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = 4.32 G298 (kcal/mol) = -11.72 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: CH2(T)(18), CH2Br(969); CBr(425), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C CH2(T)(18)+CBr(425)=CH2Br(969)+CH3(19) 1.210660e+04 3.069 0.000 DUPLICATE | |||||||||||||||||||
| 10490. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = 4.32 G298 (kcal/mol) = -11.72 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CBr(425)=CH2Br(969)+CH3(19) 5.042910e-03 4.715 5.411 DUPLICATE | |||||||||||||||||||
| 10496. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = -3.27 G298 (kcal/mol) = -10.89 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2Br(969), CBr(425); ! Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] ! family: H_Abstraction CH2Br(969)+CH2O(20)=HCO(17)+CBr(425) 2.142400e-04 4.782 2.682 | |||||||||||||||||||
| 10504. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.62
S298 (cal/mol*K) = 3.63 G298 (kcal/mol) = -66.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(559)=CH2Br(969)+CH2CO(28) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 10505. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = 5.80 G298 (kcal/mol) = -7.88 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(425)+HCCO(21)=CH2Br(969)+CH2CO(28) 1.358811e-03 4.623 5.206 | |||||||||||||||||||
| 10510. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -2.22 G298 (kcal/mol) = -3.96 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.13444, dn = +|- 0.0996126, dEa = +|- 0.542088 kJ/molMatched reaction 3475 C2H3 + CHF3 <=> C2H4 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C] ! family: H_Abstraction CHF3(42)+C2H3(29)=CF3(45)+C2H4(30) 8.051400e-05 5.037 4.039 | |||||||||||||||||||
| 10514. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = 1.17 G298 (kcal/mol) = -10.62 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CBr(425), CH2Br(969); ! Fitted to 50 data points; dA = *|/ 1.699, dn = +|- 0.0696366, dEa = +|- 0.37896 kJ/molMatched reaction 3421 C2H3 + CH3Br <=> C2H4 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CBr(425)+C2H3(29)=CH2Br(969)+C2H4(30) 1.358810e-03 4.623 3.604 | |||||||||||||||||||
| 10516. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = -1.30 G298 (kcal/mol) = 0.97 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CH2Br(969), CBr(425); ! Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CH2Br(969)+C2H6(31)=CBr(425)+C2H5(32) 1.205980e-03 4.790 8.727 | |||||||||||||||||||
| 10520. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.10
S298 (cal/mol*K) = 2.43 G298 (kcal/mol) = -77.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(143)=CH2Br(969)+2-BTP(1) 3.832360e+15 -0.546 0.000 | |||||||||||||||||||
| 10521. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.23
S298 (cal/mol*K) = -0.07 G298 (kcal/mol) = -70.21 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(144)=CH2Br(969)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 10523. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 2.44 G298 (kcal/mol) = -11.30 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(425)+S(130)=CH2Br(969)+2-BTP(1) 1.358811e-03 4.623 3.615 | |||||||||||||||||||
| 10526. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -0.20 G298 (kcal/mol) = -79.94 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: CH2(T)(18), CH2Br(969); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br BrO2(145)+CH2(T)(18)=O2(4)+CH2Br(969) 1.170380e+13 0.153 0.000 | |||||||||||||||||||
| 10532. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.17
S298 (cal/mol*K) = 1.54 G298 (kcal/mol) = -71.63 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(130)=CH2Br(969)+CF3CCH(84) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 10544. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.52
S298 (cal/mol*K) = -1.34 G298 (kcal/mol) = -71.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(1620)=CH2Br(969)+S(1900) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 10548. | ![]() |
⇔ | + ![]() |
PDepNetwork #781 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 80.63
S298 (cal/mol*K) = 25.13 G298 (kcal/mol) = 73.14 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #781 ! Flux pairs: CH2Br(969), BR(90); CH2Br(969), CH2(T)(18); CH2Br(969)(+M)=BR(90)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.952e+01 5.671e-01 -1.684e-01 1.719e-02 / CHEB/ 2.507e+01 4.667e-01 -5.156e-02 -2.412e-02 / CHEB/ -2.848e-01 1.668e-01 1.341e-02 -1.269e-02 / CHEB/ -1.320e-01 6.283e-02 1.295e-02 -2.639e-03 / CHEB/ -5.872e-02 2.346e-02 7.120e-03 2.624e-04 / CHEB/ -2.602e-02 8.672e-03 3.265e-03 5.974e-04 / | |||||||||||||||||||
| 10559. | + ![]() |
⇔ | + ![]() |
PDepNetwork #792 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 88.98
S298 (cal/mol*K) = -1.24 G298 (kcal/mol) = 89.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #792 ! Flux pairs: CH2Br(969), CH2(S)(25); O2(4), BrO2(145); O2(4)+CH2Br(969)(+M)=BrO2(145)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.755e+01 -2.757e-04 -1.919e-04 -1.065e-04 / CHEB/ 3.067e+01 1.633e-04 1.136e-04 6.307e-05 / CHEB/ -1.939e-01 6.646e-06 4.628e-06 2.572e-06 / CHEB/ -9.590e-02 -1.922e-05 -1.337e-05 -7.423e-06 / CHEB/ -4.057e-02 -1.710e-05 -1.190e-05 -6.606e-06 / CHEB/ -1.623e-02 -9.010e-06 -6.271e-06 -3.482e-06 / | |||||||||||||||||||
| 10583. | ![]() |
⇔ | + ![]() |
PDepNetwork #669 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 158.95
S298 (cal/mol*K) = 50.13 G298 (kcal/mol) = 144.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(T)(18); S(1838), S(164); S(1838)(+M)=CH2(T)(18)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.229e+01 1.953e+00 -3.037e-02 -1.500e-02 / CHEB/ 5.369e+01 -3.843e-02 -2.356e-02 -1.025e-02 / CHEB/ -4.879e-01 -2.236e-02 -1.394e-02 -6.285e-03 / CHEB/ -5.996e-01 -2.828e-03 -2.126e-03 -1.316e-03 / CHEB/ -2.992e-01 1.678e-02 1.014e-02 4.268e-03 / CHEB/ -5.923e-02 2.133e-02 1.285e-02 5.374e-03 / | |||||||||||||||||||
| 10584. | ![]() |
⇔ | + ![]() |
PDepNetwork #669 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.81
S298 (cal/mol*K) = 37.93 G298 (kcal/mol) = 91.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(T)(18); S(1838), 2-BTP(1); S(1838)(+M)=CH2(T)(18)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.983e+01 9.465e-01 -2.311e-01 1.890e-03 / CHEB/ 3.016e+01 8.483e-01 6.277e-02 -5.410e-02 / CHEB/ -1.585e+00 1.702e-01 8.414e-02 -3.960e-03 / CHEB/ -5.874e-01 -5.911e-02 1.351e-02 1.269e-02 / CHEB/ -1.687e-01 -6.206e-02 -1.552e-02 6.765e-03 / CHEB/ -1.808e-02 -2.703e-02 -1.582e-02 -2.024e-03 / | |||||||||||||||||||
| 10657. | + ![]() |
⇔ | + ![]() |
PDepNetwork #518 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(164); CF3O2(820), CF3O2(820); CF3O2(820)+2-BTP(1)(+M)=CF3O2(820)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.656e+00 -2.979e-01 -1.680e-01 -6.050e-02 / CHEB/ 1.824e+01 1.756e-01 8.683e-02 1.969e-02 / CHEB/ -6.598e-02 7.896e-03 1.258e-02 1.181e-02 / CHEB/ -4.172e-02 5.603e-02 2.882e-02 7.935e-03 / CHEB/ -2.612e-02 3.784e-02 2.085e-02 6.852e-03 / CHEB/ -2.791e-02 -8.705e-04 1.095e-03 1.959e-03 / | |||||||||||||||||||
| 10656. | + ![]() |
⇔ | ![]() |
PDepNetwork #518 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.53
S298 (cal/mol*K) = -27.46 G298 (kcal/mol) = -9.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #518 ! Flux pairs: CF3O2(820), S(1508); 2-BTP(1), S(1508); CF3O2(820)+2-BTP(1)(+M)=S(1508)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.846e+00 7.196e-01 -1.654e-01 8.260e-03 / CHEB/ 1.228e+00 8.411e-01 -8.003e-02 -4.133e-02 / CHEB/ -7.133e-02 2.352e-01 7.825e-02 -2.965e-02 / CHEB/ -7.527e-02 6.167e-02 5.462e-02 2.201e-03 / CHEB/ -6.450e-02 3.273e-02 1.902e-02 8.065e-03 / CHEB/ -2.755e-02 -2.514e-03 9.038e-03 6.620e-03 / | |||||||||||||||||||
| 10680. | ![]() |
⇔ | + ![]() |
PDepNetwork #802 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 73.68
S298 (cal/mol*K) = 39.66 G298 (kcal/mol) = 61.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O2(820); S(1508), S(164); S(1508)(+M)=CF3O2(820)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.514e+01 1.684e+00 -1.772e-01 -6.269e-02 / CHEB/ 2.260e+01 1.635e-01 7.941e-02 1.655e-02 / CHEB/ -3.619e-01 9.766e-03 1.284e-02 1.108e-02 / CHEB/ -3.033e-01 6.182e-02 3.094e-02 7.616e-03 / CHEB/ -1.899e-01 4.268e-02 2.277e-02 6.784e-03 / CHEB/ -6.330e-02 1.249e-03 2.340e-03 2.424e-03 / | |||||||||||||||||||
| 10710. | + ![]() |
⇔ | + ![]() |
PDepNetwork #355 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.43
S298 (cal/mol*K) = 0.54 G298 (kcal/mol) = 57.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #355 ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2CO(28), CH2CHO(35); CH2CO(28)+CH3CHO(36)(+M)=CH2CHO(35)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.463e+01 -1.016e-03 -7.071e-04 -3.922e-04 / CHEB/ 2.737e+01 -5.977e-04 -4.157e-04 -2.304e-04 / CHEB/ 5.070e-01 5.665e-05 3.943e-05 2.190e-05 / CHEB/ 1.188e-01 1.364e-04 9.488e-05 5.261e-05 / CHEB/ 2.510e-03 8.586e-06 5.979e-06 3.322e-06 / CHEB/ -2.251e-02 1.054e-05 7.338e-06 4.075e-06 / | |||||||||||||||||||
| 3187. | + ![]() |
⇔ | + ![]() |
PDepNetwork #454 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -4.05 G298 (kcal/mol) = 21.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #454 ! Flux pairs: CF3(45), CF3O(48); O2(4), O(9); O2(4)+CF3(45)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.123e+00 -5.961e-02 -3.957e-02 -2.024e-02 / CHEB/ 7.154e+00 5.802e-02 3.806e-02 1.904e-02 / CHEB/ 1.649e-01 5.351e-03 3.897e-03 2.316e-03 / CHEB/ 3.758e-02 -4.389e-03 -2.817e-03 -1.349e-03 / CHEB/ 1.360e-03 -2.827e-03 -1.914e-03 -1.014e-03 / CHEB/ -5.670e-03 -4.957e-04 -3.768e-04 -2.376e-04 / | |||||||||||||||||||
| 4315. | ![]() |
⇔ | + ![]() |
PDepNetwork #512 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.07
S298 (cal/mol*K) = 32.43 G298 (kcal/mol) = 51.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #512 ! Flux pairs: CF3O2(820), O(9); CF3O2(820), CF3O(48); CF3O2(820)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.186e+01 1.936e+00 -4.272e-02 -2.180e-02 / CHEB/ 1.887e+01 5.827e-02 3.812e-02 1.897e-02 / CHEB/ -2.960e-01 8.264e-03 5.796e-03 3.254e-03 / CHEB/ -8.083e-02 -3.433e-03 -2.148e-03 -9.757e-04 / CHEB/ 3.483e-03 -3.218e-03 -2.148e-03 -1.109e-03 / CHEB/ 2.118e-02 -9.712e-04 -6.925e-04 -3.989e-04 / | |||||||||||||||||||
| 10662. | + ![]() |
⇔ | + ![]() |
PDepNetwork #518 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.11
S298 (cal/mol*K) = -1.64 G298 (kcal/mol) = -24.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(161); CF3O2(820), CF3O(48); CF3O2(820)+2-BTP(1)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.340e+00 -1.140e+00 -1.948e-01 7.005e-03 / CHEB/ 2.971e+00 8.358e-01 -3.750e-02 -5.385e-02 / CHEB/ 1.545e-01 1.387e-01 1.034e-01 -1.585e-02 / CHEB/ 7.721e-02 3.970e-02 4.412e-02 1.276e-02 / CHEB/ 3.948e-02 4.171e-02 1.167e-02 7.178e-03 / CHEB/ -1.460e-02 6.440e-04 7.144e-03 4.743e-03 / | |||||||||||||||||||
| 10667. | + ![]() |
⇔ | + ![]() |
PDepNetwork #518 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 32.56
S298 (cal/mol*K) = 8.66 G298 (kcal/mol) = 29.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(200); CF3O2(820), CF3O(48); CF3O2(820)+2-BTP(1)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.046e-01 -4.922e-01 -2.331e-01 -5.148e-02 / CHEB/ 1.196e+01 3.272e-01 1.198e-01 -3.433e-03 / CHEB/ 1.304e-01 2.701e-02 3.337e-02 2.134e-02 / CHEB/ 5.257e-02 6.317e-02 2.846e-02 6.356e-03 / CHEB/ 8.449e-03 4.396e-02 2.127e-02 4.494e-03 / CHEB/ -2.221e-02 -2.120e-03 2.678e-03 3.990e-03 / | |||||||||||||||||||
| 10685. | ![]() |
⇔ | + ![]() |
PDepNetwork #802 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = 25.82 G298 (kcal/mol) = -15.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O(48); S(1508), S(161); S(1508)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.773e+00 5.614e-01 -1.170e-01 2.553e-05 / CHEB/ 4.142e+00 8.269e-01 -1.186e-01 -2.281e-02 / CHEB/ -4.068e-01 3.539e-01 2.648e-02 -3.128e-02 / CHEB/ -1.842e-01 9.863e-02 5.685e-02 -1.124e-02 / CHEB/ -8.629e-02 2.129e-02 3.234e-02 4.090e-03 / CHEB/ -3.397e-02 -8.490e-03 1.445e-02 7.437e-03 / | |||||||||||||||||||
| 10690. | ![]() |
⇔ | + ![]() |
PDepNetwork #802 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = 36.12 G298 (kcal/mol) = 39.33 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O(48); S(1508), S(200); S(1508)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.464e+00 1.465e+00 -2.485e-01 -5.073e-02 / CHEB/ 1.585e+01 3.109e-01 1.080e-01 -8.328e-03 / CHEB/ -2.951e-01 4.085e-02 3.648e-02 1.816e-02 / CHEB/ -2.244e-01 7.620e-02 3.197e-02 4.650e-03 / CHEB/ -1.484e-01 5.061e-02 2.304e-02 3.710e-03 / CHEB/ -5.172e-02 -5.363e-04 4.101e-03 4.662e-03 / | |||||||||||||||||||
| 10810. | ![]() |
⇔ | + ![]() |
PDepNetwork #804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.74
S298 (cal/mol*K) = 32.01 G298 (kcal/mol) = 89.20 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #804 ! Flux pairs: CF3O(48), O(9); CF3O(48), CF3(45); CF3O(48)(+M)=O(9)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.589e+01 2.934e-01 -6.084e-02 5.881e-03 / CHEB/ 3.124e+01 4.633e-01 -7.328e-02 -1.062e-03 / CHEB/ -3.229e-01 2.605e-01 -1.421e-02 -8.068e-03 / CHEB/ -1.937e-01 1.119e-01 1.058e-02 -4.595e-03 / CHEB/ -9.834e-02 3.702e-02 1.117e-02 -1.289e-04 / CHEB/ -4.686e-02 8.574e-03 5.533e-03 1.367e-03 / | |||||||||||||||||||
| 10819. | + ![]() |
⇔ | + ![]() |
PDepNetwork #811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 58.07
S298 (cal/mol*K) = -4.48 G298 (kcal/mol) = 59.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #811 ! Flux pairs: CF3O(48), CF3O2(820); O2(4), O(9); O2(4)+CF3O(48)(+M)=O(9)+CF3O2(820)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -5.027e-06 -3.499e-06 -1.943e-06 / CHEB/ 1.917e+01 -1.855e-06 -1.291e-06 -7.168e-07 / CHEB/ 1.626e-01 5.616e-07 3.909e-07 2.171e-07 / CHEB/ 4.851e-02 1.163e-06 8.096e-07 4.495e-07 / CHEB/ 1.700e-02 3.177e-07 2.212e-07 1.228e-07 / CHEB/ 6.335e-03 -3.036e-07 -2.113e-07 -1.173e-07 / | |||||||||||||||||||
| 8320. | + ![]() |
⇔ | + ![]() |
halocarbene_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48 G298 (kcal/mol) = -91.11 |
|||||||||||||||||||
| ! Template reaction: halocarbene_recombination ! Flux pairs: CF2(43), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R HO2(13)+CF2(43)=OH(2)+CF2O(49) 1.288270e+11 0.469 0.000 | |||||||||||||||||||
| 260. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82 G298 (kcal/mol) = -129.01 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(8), HF(38); F(37)+H(8)+M=HF(38)+M 1.700e+21 -2.000 0.000 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CF2O(49)/5.00/ CO2(16)/2.00/ CO(15)/1.50/ H2(10)/2.00/ | |||||||||||||||||||
| 265. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19 G298 (kcal/mol) = 75.82 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/6.00/ CF2O(49)/5.00/ CO2(16)/2.00/ Ar(11)/0.70/ CO(15)/1.50/ H2(10)/2.00/ LOW/ 5.000e+15 0.000 59.660 / | |||||||||||||||||||
| 267. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02 G298 (kcal/mol) = 16.67 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700 | |||||||||||||||||||
| 2079. | ![]() |
⇔ | + ![]() |
PDepNetwork #458 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 34.44 G298 (kcal/mol) = 108.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #458 ! Flux pairs: S(125), F(37); S(125), S(129); S(125)(+M)=F(37)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.586e+01 1.990e+00 -6.888e-03 -3.648e-03 / CHEB/ 3.940e+01 -1.612e-02 -1.090e-02 -5.758e-03 / CHEB/ -2.816e-01 -6.536e-03 -4.388e-03 -2.290e-03 / CHEB/ -3.075e-01 2.249e-03 1.548e-03 8.434e-04 / CHEB/ -1.769e-01 6.195e-03 4.173e-03 2.191e-03 / CHEB/ -7.284e-02 5.489e-03 3.647e-03 1.868e-03 / | |||||||||||||||||||
| 5649. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.02
S298 (cal/mol*K) = -9.77 G298 (kcal/mol) = -91.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(140)=HF(38)+2-BTP(1) 6.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 5655. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -2.13 G298 (kcal/mol) = -86.31 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HO2(13), O2(4); ! Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction F(37)+HO2(13)=O2(4)+HF(38) 2.890000e+12 0.500 0.000 | |||||||||||||||||||
| 6700. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.13
S298 (cal/mol*K) = 5.49 G298 (kcal/mol) = -32.77 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH4(3), CH3(19); ! Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] ! family: H_Abstraction F(37)+CH4(3)=HF(38)+CH3(19) 5.900000e+12 0.500 0.450 | |||||||||||||||||||
| 6710. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -1.99 G298 (kcal/mol) = -94.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); F(37), HF(38); ! Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] ! family: Disproportionation F(37)+S(127)=HF(38)+CF3CCH(84) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 7556. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.16
S298 (cal/mol*K) = -0.23 G298 (kcal/mol) = -93.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); F(37), HF(38); ! Matched reaction 178 C2H3O + F <=> C2H2O + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN] ! family: Disproportionation F(37)+CH3CO(34)=HF(38)+CH2CO(28) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 7557. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -98.67
S298 (cal/mol*K) = 1.84 G298 (kcal/mol) = -99.21 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C F(37)+CH2CHO(35)=HF(38)+CH2CO(28) 1.000000e+13 -0.000 0.801 | |||||||||||||||||||
| 7863. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.71
S298 (cal/mol*K) = -2.06 G298 (kcal/mol) = -48.09 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HBR(92), BR(90); ! Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] ! family: H_Abstraction F(37)+HBR(92)=BR(90)+HF(38) 2.710000e+13 0.000 0.165 | |||||||||||||||||||
| 8324. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -2.47 G298 (kcal/mol) = -105.30 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); CH2OH(33), CH2O(20); ! Matched reaction 168 CH3O + F <=> CH2O + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_4BrFHO->F] ! family: Disproportionation F(37)+CH2OH(33)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 8325. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -115.12
S298 (cal/mol*K) = -0.11 G298 (kcal/mol) = -115.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); F(37), HF(38); ! Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] ! family: Disproportionation F(37)+CH3O(27)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 9802. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.35
S298 (cal/mol*K) = -4.23 G298 (kcal/mol) = -99.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H3(29), C2H2(23); ! Matched reaction 169 C2H3 + F <=> C2H2-2 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_2R!H->C] ! family: Disproportionation F(37)+C2H3(29)=HF(38)+C2H2(23) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 9854. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.59
S298 (cal/mol*K) = 2.30 G298 (kcal/mol) = -49.28 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O2(14), HO2(13); ! Matched reaction 3174 F + H2O2 <=> FH + HO2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_4R!H-u0_N-4R!H->C_4FO->O] ! family: H_Abstraction F(37)+H2O2(14)=HF(38)+HO2(13) 1.730000e+12 0.500 0.000 | |||||||||||||||||||
| 10054. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -120.43
S298 (cal/mol*K) = -2.80 G298 (kcal/mol) = -119.59 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: F(37), HF(38); HCO(17), CO(15); ! Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training ! This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] ! family: CO_Disproportionation F(37)+HCO(17)=HF(38)+CO(15) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 10056. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.07
S298 (cal/mol*K) = -2.05 G298 (kcal/mol) = -99.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H5(32), C2H4(30); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C2H5(32)=HF(38)+C2H4(30) 7.836450e+13 -0.069 0.000 | |||||||||||||||||||
| 10173. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.29
S298 (cal/mol*K) = 4.81 G298 (kcal/mol) = -31.73 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] ! family: H_Abstraction F(37)+CHF3(42)=HF(38)+CF3(45) 2.544340e+11 -0.105 -0.098 | |||||||||||||||||||
| 10569. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 8.19 G298 (kcal/mol) = -38.38 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CBr(425), CH2Br(969); ! Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] ! family: H_Abstraction F(37)+CBr(425)=HF(38)+CH2Br(969) 6.000000e+13 0.000 0.830 | |||||||||||||||||||
| 10887. | + ![]() |
⇔ | + ![]() |
PDepNetwork #823 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #823 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.998e+01 -1.811e-02 -1.246e-02 -6.788e-03 / CHEB/ 2.631e+01 1.540e-02 1.054e-02 5.694e-03 / CHEB/ 1.901e-01 5.656e-04 4.261e-04 2.660e-04 / CHEB/ 2.023e-02 2.195e-04 1.529e-04 8.501e-05 / CHEB/ -4.771e-03 3.841e-05 2.724e-05 1.558e-05 / CHEB/ -5.802e-03 -2.251e-05 -1.533e-05 -8.203e-06 / DUPLICATE | |||||||||||||||||||
| 10925. | + ![]() |
⇔ | + ![]() |
PDepNetwork #822 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #822 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.929e+01 -1.729e-02 -1.187e-02 -6.446e-03 / CHEB/ 2.498e+01 1.896e-02 1.297e-02 7.000e-03 / CHEB/ 8.372e-02 -1.138e-03 -7.284e-04 -3.465e-04 / CHEB/ 1.794e-02 -8.073e-04 -5.612e-04 -3.108e-04 / CHEB/ 1.656e-02 -3.059e-04 -2.138e-04 -1.194e-04 / CHEB/ 1.087e-02 -4.404e-05 -3.140e-05 -1.812e-05 / DUPLICATE | |||||||||||||||||||
| 10961. | + ![]() |
⇔ | + ![]() |
PDepNetwork #821 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #821 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -2.171e-02 -1.492e-02 -8.112e-03 / CHEB/ 2.609e+01 1.581e-02 1.080e-02 5.802e-03 / CHEB/ 2.825e-01 1.294e-03 9.281e-04 5.401e-04 / CHEB/ 3.700e-02 8.102e-04 5.612e-04 3.090e-04 / CHEB/ -8.562e-03 3.552e-04 2.473e-04 1.373e-04 / CHEB/ -1.277e-02 1.115e-04 7.818e-05 4.390e-05 / DUPLICATE | |||||||||||||||||||
| 10962. | + ![]() |
⇔ | + ![]() |
PDepNetwork #821 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 130.03
S298 (cal/mol*K) = 10.40 G298 (kcal/mol) = 126.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #821 ! Flux pairs: 2-BTP(1), S(200); CF2O(49), CF2(43); CF2O(49)+2-BTP(1)(+M)=CF2(43)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.893e+01 -1.664e-02 -1.147e-02 -6.258e-03 / CHEB/ 4.225e+01 1.400e-02 9.598e-03 5.198e-03 / CHEB/ 8.803e-03 6.938e-04 5.081e-04 3.051e-04 / CHEB/ -2.618e-02 2.787e-04 1.938e-04 1.074e-04 / CHEB/ -1.939e-02 -7.759e-06 -4.306e-06 -1.392e-06 / CHEB/ -1.072e-02 -4.451e-05 -3.063e-05 -1.669e-05 / | |||||||||||||||||||
| 10995. | + ![]() |
⇔ | + ![]() |
PDepNetwork #820 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #820 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.640e+01 -2.174e-02 -1.490e-02 -8.058e-03 / CHEB/ 2.344e+01 2.273e-02 1.551e-02 8.332e-03 / CHEB/ -5.052e-02 7.486e-04 5.831e-04 3.801e-04 / CHEB/ -5.531e-02 -1.120e-03 -7.672e-04 -4.147e-04 / CHEB/ -4.592e-03 -8.456e-04 -5.861e-04 -3.232e-04 / CHEB/ 9.814e-03 -2.302e-04 -1.619e-04 -9.140e-05 / DUPLICATE | |||||||||||||||||||
| 11130. | + ![]() |
⇔ | + ![]() |
PDepNetwork #333 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.88
S298 (cal/mol*K) = 0.56 G298 (kcal/mol) = 68.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #333 ! Flux pairs: CH2CO(28), CH2CHO(35); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.822e+01 -1.237e+00 -8.547e-02 4.029e-03 / CHEB/ 2.266e+01 1.014e+00 -2.982e-02 -1.893e-02 / CHEB/ -1.991e-01 3.037e-01 6.595e-02 -9.219e-03 / CHEB/ -1.422e-01 -3.031e-02 3.881e-02 8.379e-03 / CHEB/ -3.056e-02 -6.873e-02 -7.911e-04 6.855e-03 / CHEB/ 2.127e-02 -2.632e-02 -8.651e-03 3.734e-04 / DUPLICATE | |||||||||||||||||||
| 11144. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -5.01 G298 (kcal/mol) = -64.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(427)=H2(10)+S(1838) 4.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 11189. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.19
S298 (cal/mol*K) = -4.49 G298 (kcal/mol) = -60.85 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(164)=C2H4(30)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 11216. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = 6.20 G298 (kcal/mol) = -112.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); H(8), HF(38); ! Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training ! This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] ! family: Disproportionation-Y H(8)+CF3O(48)=HF(38)+CF2O(49) 1.000000e+14 0.000 0.000 | |||||||||||||||||||
| 11419. | + ![]() |
⇔ | + ![]() |
PDepNetwork #262 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 4.87 G298 (kcal/mol) = 74.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #262 ! Flux pairs: CH2CO(28), HCCO(21); CH2O(20), CH2OH(33); CH2O(20)+CH2CO(28)(+M)=CH2OH(33)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.846e+01 -1.080e+00 -1.981e-01 3.010e-02 / CHEB/ 2.460e+01 7.957e-01 4.181e-02 -5.425e-02 / CHEB/ -2.490e-01 2.168e-01 8.375e-02 -7.584e-03 / CHEB/ -2.140e-01 -7.134e-03 3.426e-02 1.289e-02 / CHEB/ -8.587e-02 -2.739e-02 -2.134e-03 6.551e-03 / CHEB/ -8.169e-03 -2.404e-03 -8.677e-03 -1.177e-03 / | |||||||||||||||||||
| 11433. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = 2.47 G298 (kcal/mol) = -18.09 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O(5), OH(2); ! Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] ! family: H_Abstraction F(37)+H2O(5)=HF(38)+OH(2) 1.365080e+08 1.747 -0.538 | |||||||||||||||||||
| 11467. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.00
S298 (cal/mol*K) = -4.29 G298 (kcal/mol) = -44.72 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(127)=H2O2(14)+CF3CCH(84) 2.490260e+17 -1.636 3.759 | |||||||||||||||||||
| 11490. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.83
S298 (cal/mol*K) = -5.23 G298 (kcal/mol) = -96.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(427)=HF(38)+S(1838) 5.747200e+16 -0.962 1.508 | |||||||||||||||||||
| 11503. | + ![]() |
⇔ | + ![]() |
PDepNetwork #885 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.170e+01 -3.132e-04 -2.180e-04 -1.210e-04 / CHEB/ 2.637e+01 -1.170e-04 -8.144e-05 -4.520e-05 / CHEB/ -1.662e-02 -4.827e-05 -3.359e-05 -1.864e-05 / CHEB/ -2.307e-02 -7.031e-06 -4.891e-06 -2.712e-06 / CHEB/ -1.037e-02 3.250e-07 2.268e-07 1.265e-07 / CHEB/ -2.707e-03 1.409e-08 9.932e-09 5.627e-09 / DUPLICATE | |||||||||||||||||||
| 11519. | + ![]() |
⇔ | + ![]() |
PDepNetwork #884 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.984e+00 -2.404e-02 -1.651e-02 -8.964e-03 / CHEB/ 1.301e+01 1.577e-02 1.073e-02 5.743e-03 / CHEB/ 3.328e-01 5.026e-04 3.851e-04 2.457e-04 / CHEB/ 9.707e-02 3.814e-04 2.633e-04 1.443e-04 / CHEB/ 2.852e-02 2.032e-04 1.410e-04 7.794e-05 / CHEB/ 7.033e-03 1.089e-04 7.563e-05 4.183e-05 / DUPLICATE | |||||||||||||||||||
| 15577. | ![]() |
⇔ | + ![]() |
PDepNetwork #889 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = 22.13 G298 (kcal/mol) = -4.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), CF2(43); S(2617), CF3CCH(84); S(2617)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.669e+00 9.887e-01 -2.353e-01 -3.586e-02 / CHEB/ 3.523e+00 8.976e-01 1.330e-01 -1.152e-03 / CHEB/ -5.472e-01 2.771e-02 1.594e-02 -8.838e-04 / CHEB/ -1.516e-01 -5.558e-02 -1.571e-03 -3.685e-04 / CHEB/ -9.624e-02 5.536e-03 6.224e-03 1.762e-03 / CHEB/ -8.288e-02 2.007e-02 8.936e-03 2.508e-03 / | |||||||||||||||||||
| 11867. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -5.23 G298 (kcal/mol) = -80.99 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(164), S(140); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(164)=CO(15)+S(140) 2.000000e+12 -0.000 0.983 | |||||||||||||||||||
| 3775. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 8.08 G298 (kcal/mol) = 24.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: 2-BTP(1), S(1362); H(8), F(37); H(8)+2-BTP(1)(+M)=F(37)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.100e-01 -1.122e+00 -2.024e-01 2.424e-02 / CHEB/ 1.207e+01 7.902e-01 1.634e-02 -6.187e-02 / CHEB/ 5.100e-02 2.523e-01 7.371e-02 -1.585e-02 / CHEB/ -4.275e-02 1.901e-03 4.171e-02 1.133e-02 / CHEB/ -4.230e-02 -4.870e-02 3.365e-03 1.177e-02 / CHEB/ -1.604e-02 -2.869e-02 -1.049e-02 3.076e-03 / | |||||||||||||||||||
| 5390. | ![]() |
⇔ | + ![]() |
PDepNetwork #546 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.32
S298 (cal/mol*K) = 22.13 G298 (kcal/mol) = 62.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #546 ! Flux pairs: S(140), F(37); S(140), S(1362); S(140)(+M)=F(37)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.906e+01 7.337e-01 -2.133e-01 3.150e-02 / CHEB/ 2.418e+01 6.497e-01 -3.229e-02 -5.565e-02 / CHEB/ -3.793e-01 2.486e-01 3.781e-02 -2.485e-02 / CHEB/ -1.243e-01 3.754e-02 3.579e-02 2.507e-04 / CHEB/ -1.963e-02 -2.526e-02 1.276e-02 7.671e-03 / CHEB/ 9.366e-03 -2.310e-02 -1.969e-03 4.746e-03 / | |||||||||||||||||||
| 11903. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -2.88 G298 (kcal/mol) = -73.97 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(495)=CH2Br(969)+C2H2(23) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 11904. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.16
S298 (cal/mol*K) = 1.64 G298 (kcal/mol) = -33.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R ! Multiplied by reaction path degeneracy 3.0 CBr(425)+C2H(22)=CH2Br(969)+C2H2(23) 7.396830e+08 0.967 0.000 | |||||||||||||||||||
| 12018. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.02
S298 (cal/mol*K) = -6.02 G298 (kcal/mol) = -53.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H2O(215), HCCO(21); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O C2H2O(215)+S(130)=HCCO(21)+2-BTP(1) 2.558520e+10 0.526 0.000 | |||||||||||||||||||
| 12034. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = -3.35 G298 (kcal/mol) = -3.42 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2CO(28), HCCO(21); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH2CO(28)+S(130)=HCCO(21)+2-BTP(1) 2.725220e+05 2.227 15.129 | |||||||||||||||||||
| 12089. | + ![]() |
⇔ | + ![]() |
PDepNetwork #527 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.07
S298 (cal/mol*K) = 4.43 G298 (kcal/mol) = 76.75 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #527 ! Flux pairs: CF3CCH(84), S(127); CH3(19), CH2(S)(25); CH3(19)+CF3CCH(84)(+M)=CH2(S)(25)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.870e+01 -2.119e-03 -1.472e-03 -8.152e-04 / CHEB/ 2.444e+01 2.599e-03 1.805e-03 9.988e-04 / CHEB/ -1.815e-01 -3.900e-04 -2.701e-04 -1.487e-04 / CHEB/ -7.395e-02 -1.982e-04 -1.380e-04 -7.665e-05 / CHEB/ -3.280e-02 -1.527e-05 -1.072e-05 -6.039e-06 / CHEB/ -1.488e-02 2.824e-05 1.964e-05 1.089e-05 / | |||||||||||||||||||
| 12136. | + ![]() |
⇔ | + ![]() |
PDepNetwork #559 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 8.62 G298 (kcal/mol) = -4.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #559 ! Flux pairs: CH2CO(28), CO(15); BR(90), CH2Br(969); BR(90)+CH2CO(28)(+M)=CO(15)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.154e+01 -4.757e-02 -3.047e-02 -1.461e-02 / CHEB/ 1.456e+00 5.313e-02 3.345e-02 1.551e-02 / CHEB/ 1.765e-02 -8.100e-03 -4.569e-03 -1.626e-03 / CHEB/ 9.897e-03 -1.756e-04 -2.700e-04 -2.680e-04 / CHEB/ 1.150e-02 1.115e-03 7.136e-04 3.400e-04 / CHEB/ 6.856e-03 4.322e-04 3.014e-04 1.678e-04 / | |||||||||||||||||||
| 326. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95 G298 (kcal/mol) = -25.51 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000 | |||||||||||||||||||
| 12204. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.76
S298 (cal/mol*K) = -4.13 G298 (kcal/mol) = -16.53 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); HBR(92), BR(90); ! Matched reaction 3205 CH3O-3 + BrH <=> CH4O-3 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+CH3O(27)=BR(90)+CH3OH(26) 4.850000e+05 1.900 2.590 | |||||||||||||||||||
| 12205. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.67
S298 (cal/mol*K) = -6.50 G298 (kcal/mol) = -6.74 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2OH(33), CH3OH(26); HBR(92), BR(90); ! Matched reaction 3187 CH3O-4 + BrH <=> CH4O-4 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_4BrC ! FNOS->O_4O-u0_3BrHNO->Br_1CNO->C] ! family: H_Abstraction HBR(92)+CH2OH(33)=BR(90)+CH3OH(26) 1.200000e+12 0.000 -0.785 | |||||||||||||||||||
| 12206. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.99
S298 (cal/mol*K) = 6.12 G298 (kcal/mol) = -6.81 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4Br ! CFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0 ! Multiplied by reaction path degeneracy 3.0 CBr(425)+CH3O(27)=CH2Br(969)+CH3OH(26) 1.204956e-03 4.845 0.000 | |||||||||||||||||||
| 12207. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.09
S298 (cal/mol*K) = -3.75 G298 (kcal/mol) = -2.97 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3OH(26)=CBr(425)+CH2OH(33) 3.213600e-04 4.782 5.413 | |||||||||||||||||||
| 12210. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.16
S298 (cal/mol*K) = -12.25 G298 (kcal/mol) = -68.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), S(1838); S(427), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(427)=C2H4(30)+S(1838) 2.420000e+12 -0.000 0.266 | |||||||||||||||||||
| 12221. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.62
S298 (cal/mol*K) = -4.63 G298 (kcal/mol) = -73.24 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(724)=CH2Br(969)+S(774) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 12336. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = -4.37 G298 (kcal/mol) = -52.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(127)=CH3CHO(36)+CF3CCH(84) 6.666660e+11 0.000 0.163 | |||||||||||||||||||
| 12338. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.84
S298 (cal/mol*K) = -6.43 G298 (kcal/mol) = -45.93 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(127)=CH3CHO(36)+CF3CCH(84) 6.666660e+11 0.000 0.495 | |||||||||||||||||||
| 12346. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.95
S298 (cal/mol*K) = -7.66 G298 (kcal/mol) = -57.66 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(427), S(1838); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(427)=S(140)+S(1838) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 12461. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 5.75 G298 (kcal/mol) = -27.08 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); F(37), HF(38); ! Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] ! family: H_Abstraction F(37)+2-BTP(1)=HF(38)+S(130) 1.960500e+07 2.025 -0.065 | |||||||||||||||||||
| 10558. | + ![]() |
⇔ | ![]() |
PDepNetwork #792 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -36.43 G298 (kcal/mol) = -18.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #792 ! Flux pairs: O2(4), S(2951); CH2Br(969), S(2951); O2(4)+CH2Br(969)(+M)=S(2951)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.065e+01 1.390e+00 -1.395e-01 -6.203e-03 / CHEB/ -1.288e+00 5.434e-01 1.014e-01 -6.304e-03 / CHEB/ -4.942e-01 5.162e-02 2.652e-02 7.775e-03 / CHEB/ -1.194e-01 -1.119e-02 3.866e-04 1.090e-03 / CHEB/ 1.396e-03 -1.009e-02 -2.473e-03 -4.216e-04 / CHEB/ 2.460e-02 -3.907e-03 -1.329e-03 -2.613e-04 / | |||||||||||||||||||
| 12805. | ![]() |
⇔ | + ![]() |
PDepNetwork #979 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.45
S298 (cal/mol*K) = 35.19 G298 (kcal/mol) = 107.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #979 ! Flux pairs: S(2951), BrO2(145); S(2951), CH2(S)(25); S(2951)(+M)=BrO2(145)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.099e+01 2.000e+00 -1.921e-04 -1.066e-04 / CHEB/ 3.953e+01 1.631e-04 1.135e-04 6.299e-05 / CHEB/ -3.222e-01 6.556e-06 4.565e-06 2.537e-06 / CHEB/ -9.750e-02 -1.927e-05 -1.341e-05 -7.442e-06 / CHEB/ -3.577e-03 -1.713e-05 -1.193e-05 -6.620e-06 / CHEB/ 1.551e-02 -9.035e-06 -6.288e-06 -3.491e-06 / | |||||||||||||||||||
| 12920. | + ![]() |
⇔ | + ![]() |
PDepNetwork #280 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 73.88
S298 (cal/mol*K) = 2.48 G298 (kcal/mol) = 73.14 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #280 ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2O(20), CH3O(27); CH2O(20)+CH3CHO(36)(+M)=CH3O(27)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.139e+01 -3.543e-01 -1.161e-01 -1.734e-02 / CHEB/ 2.544e+01 4.540e-01 1.307e-01 9.520e-03 / CHEB/ 2.612e-01 -8.419e-02 -4.567e-03 1.018e-02 / CHEB/ 1.335e-01 -2.814e-02 -1.322e-02 -2.227e-03 / CHEB/ 3.293e-02 7.991e-03 5.465e-04 -9.809e-04 / CHEB/ -1.238e-02 3.840e-03 1.516e-03 1.071e-04 / | |||||||||||||||||||
| 12921. | + ![]() |
⇔ | + ![]() |
PDepNetwork #280 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 139.55
S298 (cal/mol*K) = 2.51 G298 (kcal/mol) = 138.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #280 ! Flux pairs: CH3CHO(36), C2H3(29); CH2O(20), CH3O2(428); CH2O(20)+CH3CHO(36)(+M)=CH3O2(428)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.617e+01 -1.019e-03 -7.089e-04 -3.932e-04 / CHEB/ 4.487e+01 2.229e-04 1.552e-04 8.618e-05 / CHEB/ -6.229e-02 4.271e-05 2.977e-05 1.656e-05 / CHEB/ -4.760e-02 2.432e-04 1.691e-04 9.372e-05 / CHEB/ -2.177e-02 2.480e-04 1.724e-04 9.548e-05 / CHEB/ -7.107e-03 1.138e-04 7.905e-05 4.376e-05 / | |||||||||||||||||||
| 12947. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.23
S298 (cal/mol*K) = -7.53 G298 (kcal/mol) = -46.99 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(427)=H2O2(14)+S(1838) 3.506840e+11 -0.028 0.000 | |||||||||||||||||||
| 13545. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.88
S298 (cal/mol*K) = -7.30 G298 (kcal/mol) = -64.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(427)=CH3OH(26)+S(1838) 2.175480e+10 0.590 0.000 | |||||||||||||||||||
| 13547. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -9.67 G298 (kcal/mol) = -54.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_5BrCClFNO->O ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(427)=CH3OH(26)+S(1838) 6.816520e+11 -0.000 0.000 | |||||||||||||||||||
| 2400. | + ![]() |
⇔ | ![]() |
PDepNetwork #79 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.06
S298 (cal/mol*K) = -39.78 G298 (kcal/mol) = -8.20 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #79 ! Flux pairs: HO2(13), S(273); 2-BTP(1), S(273); HO2(13)+2-BTP(1)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.887e-02 1.925e+00 -4.483e-02 -1.860e-02 / CHEB/ 4.331e+00 7.998e-02 4.777e-02 1.979e-02 / CHEB/ 1.165e-01 4.310e-03 2.043e-03 4.544e-04 / CHEB/ 2.240e-01 -1.018e-02 -5.621e-03 -1.908e-03 / CHEB/ 1.070e-01 -1.265e-03 -7.391e-04 -3.064e-04 / CHEB/ 4.252e-03 1.780e-03 9.395e-04 2.856e-04 / | |||||||||||||||||||
| 5396. | + ![]() |
⇔ | ![]() |
PDepNetwork #547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -47.42 G298 (kcal/mol) = -13.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #547 ! Flux pairs: O2(4), S(273); S(140), S(273); O2(4)+S(140)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 1.223e+00 -1.043e-01 -5.653e-04 / CHEB/ -2.043e+00 8.697e-01 8.652e-02 -9.522e-03 / CHEB/ -6.494e-01 6.990e-03 3.790e-02 1.061e-02 / CHEB/ -2.284e-02 -8.166e-02 -1.228e-02 1.386e-03 / CHEB/ 5.269e-02 -2.342e-02 -7.622e-03 -1.678e-03 / CHEB/ 3.344e-04 1.180e-03 -6.041e-04 -2.519e-04 / | |||||||||||||||||||
| 5940. | + ![]() |
⇔ | + ![]() |
PDepNetwork #552 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 80.86
S298 (cal/mol*K) = -6.39 G298 (kcal/mol) = 82.76 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #552 ! Flux pairs: S(427), S(273); O2(4), CH2(S)(25); O2(4)+S(427)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.889e+01 -1.188e-03 -8.261e-04 -4.581e-04 / CHEB/ 3.922e+01 8.806e-04 6.122e-04 3.392e-04 / CHEB/ 4.048e-01 -4.504e-04 -3.130e-04 -1.734e-04 / CHEB/ 1.299e-01 1.171e-04 8.133e-05 4.500e-05 / CHEB/ 3.845e-02 1.886e-04 1.312e-04 7.281e-05 / CHEB/ 1.043e-02 1.050e-04 7.307e-05 4.054e-05 / | |||||||||||||||||||
| 6419. | ![]() |
⇔ | + ![]() |
PDepNetwork #572 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 108.43
S298 (cal/mol*K) = 39.26 G298 (kcal/mol) = 96.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #572 ! Flux pairs: S(1853), CH2(S)(25); S(1853), S(273); S(1853)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.928e+01 1.999e+00 -8.263e-04 -4.583e-04 / CHEB/ 4.697e+01 8.821e-04 6.132e-04 3.398e-04 / CHEB/ 2.533e-01 -4.494e-04 -3.123e-04 -1.730e-04 / CHEB/ 1.094e-02 1.179e-04 8.190e-05 4.532e-05 / CHEB/ -1.143e-01 1.892e-04 1.316e-04 7.305e-05 / CHEB/ -8.249e-02 1.053e-04 7.327e-05 4.065e-05 / | |||||||||||||||||||
| 8852. | + ![]() |
⇔ | + ![]() |
PDepNetwork #680 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 91.74
S298 (cal/mol*K) = -3.29 G298 (kcal/mol) = 92.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #680 ! Flux pairs: S(1838), S(273); HO2(13), CH2(S)(25); HO2(13)+S(1838)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.566e+01 -1.177e-03 -8.188e-04 -4.541e-04 / CHEB/ 4.290e+01 8.903e-04 6.189e-04 3.429e-04 / CHEB/ 5.626e-01 -4.441e-04 -3.086e-04 -1.709e-04 / CHEB/ 2.096e-01 1.190e-04 8.263e-05 4.573e-05 / CHEB/ 7.492e-02 1.875e-04 1.304e-04 7.238e-05 / CHEB/ 2.504e-02 1.033e-04 7.187e-05 3.988e-05 / | |||||||||||||||||||
| 13551. | ![]() |
⇔ | + ![]() |
PDepNetwork #1059 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 35.01 G298 (kcal/mol) = 7.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1059 ! Flux pairs: S(273), HBR(92); S(273), S(162); S(273)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.207e+01 1.997e+00 -2.353e-03 -1.299e-03 / CHEB/ 1.627e+01 4.597e-03 3.186e-03 1.757e-03 / CHEB/ -4.846e-03 -1.601e-03 -1.107e-03 -6.080e-04 / CHEB/ 9.204e-02 2.719e-05 1.665e-05 7.162e-06 / CHEB/ 3.081e-03 1.287e-04 8.980e-05 5.003e-05 / CHEB/ -5.258e-02 5.316e-05 3.707e-05 2.065e-05 / | |||||||||||||||||||
| 13663. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = -0.21 G298 (kcal/mol) = -31.84 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2(10), H(8); ! Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] ! family: H_Abstraction F(37)+H2(10)=H(8)+HF(38) 8.023870e+10 1.183 0.017 | |||||||||||||||||||
| 13664. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.77
S298 (cal/mol*K) = 3.37 G298 (kcal/mol) = -7.78 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: CH2Br(969), CH2(T)(18); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05114, dn = +|- 0.00655201, dEa = +|- 0.0356558 kJ/molMatched reaction 79 CH2Br + H <=> BrH-2 + CH2-2 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0] ! family: Br_Abstraction H(8)+CH2Br(969)=HBR(92)+CH2(T)(18) 1.346040e+08 1.650 7.675 | |||||||||||||||||||
| 3670. | ![]() |
⇔ | ![]() |
PDepNetwork #495 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.15
S298 (cal/mol*K) = 0.49 G298 (kcal/mol) = -4.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #495 ! Flux pairs: S(127), S(1324); S(127)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.036e+00 4.740e-01 -6.466e-02 2.481e-03 / CHEB/ 1.270e+01 7.634e-01 -7.507e-02 -6.043e-03 / CHEB/ -7.069e-01 4.190e-01 -2.235e-03 -1.097e-02 / CHEB/ -3.514e-01 1.525e-01 2.366e-02 -4.245e-03 / CHEB/ -1.413e-01 2.570e-02 1.519e-02 1.698e-03 / CHEB/ -4.056e-02 -9.533e-03 2.535e-03 2.112e-03 / | |||||||||||||||||||
| 8216. | + ![]() |
⇔ | ![]() |
PDepNetwork #656 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.67
S298 (cal/mol*K) = -21.34 G298 (kcal/mol) = -39.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(1324); CF3CCH(84), S(1324); H(8)+CF3CCH(84)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.089e+01 -7.945e-01 -1.673e-01 8.189e-03 / CHEB/ 1.904e+00 1.572e+00 -8.846e-02 -2.709e-02 / CHEB/ -4.422e-01 5.582e-01 5.393e-02 -1.314e-02 / CHEB/ -3.392e-01 8.835e-02 3.458e-02 4.100e-03 / CHEB/ -1.316e-01 -2.558e-02 3.262e-03 2.504e-03 / CHEB/ -2.771e-02 -2.739e-02 -3.581e-03 -5.938e-04 / | |||||||||||||||||||
| 13700. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1060 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.21
S298 (cal/mol*K) = 1.93 G298 (kcal/mol) = 1.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1060 ! Flux pairs: CH2Br(969), CH2(S)(25); H(8), HBR(92); H(8)+CH2Br(969)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.169e+01 -3.816e-01 -1.826e-01 -4.128e-02 / CHEB/ 9.749e-01 3.356e-01 1.462e-01 2.018e-02 / CHEB/ -7.316e-02 4.870e-02 3.221e-02 1.447e-02 / CHEB/ -4.605e-02 -7.024e-03 -2.568e-04 2.937e-03 / CHEB/ -2.137e-02 -7.683e-03 -3.493e-03 -4.435e-04 / CHEB/ -8.862e-03 -3.301e-03 -1.828e-03 -5.682e-04 / | |||||||||||||||||||
| 13925. | + ![]() |
⇔ | ![]() |
PDepNetwork #1086 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95 G298 (kcal/mol) = -20.66 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1086 ! Flux pairs: O2(4), S(3918); S(1324), S(3918); O2(4)+S(1324)(+M)=S(3918)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 8.872e-01 -1.331e-01 1.608e-02 / CHEB/ -1.352e+00 9.073e-01 1.999e-02 -3.360e-02 / CHEB/ -5.976e-01 1.982e-01 7.608e-02 -4.486e-03 / CHEB/ -2.035e-01 -2.887e-03 2.246e-02 9.571e-03 / CHEB/ -9.187e-02 -2.036e-03 -1.402e-03 4.072e-03 / CHEB/ -5.987e-02 4.378e-03 1.145e-03 8.341e-04 / | |||||||||||||||||||
| 10568. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.49
S298 (cal/mol*K) = 11.38 G298 (kcal/mol) = -30.88 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: H(8), HF(38); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F H(8)+FCBr(2948)=HF(38)+CH2Br(969) 1.575380e-09 6.622 19.232 | |||||||||||||||||||
| 10602. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = 0.76 G298 (kcal/mol) = -10.36 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: S(129), S(125); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 FCBr(2948)+S(129)=CH2Br(969)+S(125) 8.676880e-02 4.024 35.787 | |||||||||||||||||||
| 10829. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.31
S298 (cal/mol*K) = -13.07 G298 (kcal/mol) = -35.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CH2Br(969), FCBr(2948); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+S(140)=FCBr(2948)+S(1362) 5.748540e+15 -0.546 2.870 | |||||||||||||||||||
| 14243. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.79
S298 (cal/mol*K) = -1.69 G298 (kcal/mol) = -66.29 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=HF(38)+S(1362) 4.230000e+21 -2.400 2.816 | |||||||||||||||||||
| 14257. | ![]() |
⇔ | + ![]() |
PDepNetwork #1115 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 108.62
S298 (cal/mol*K) = 35.20 G298 (kcal/mol) = 98.13 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1115 ! Flux pairs: FCBr(2948), F(37); FCBr(2948), CH2Br(969); FCBr(2948)(+M)=F(37)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.184e+01 1.995e+00 -3.310e-03 -1.830e-03 / CHEB/ 3.348e+01 1.969e-03 1.366e-03 7.544e-04 / CHEB/ -4.464e-01 1.127e-03 7.821e-04 4.318e-04 / CHEB/ -2.136e-01 3.905e-04 2.711e-04 1.499e-04 / CHEB/ -9.612e-02 9.290e-05 6.468e-05 3.593e-05 / CHEB/ -4.229e-02 3.870e-06 2.818e-06 1.678e-06 / | |||||||||||||||||||
| 15031. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.44
S298 (cal/mol*K) = -12.31 G298 (kcal/mol) = -45.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(140)=S(125)+S(1362) 5.748540e+15 -0.546 1.326 | |||||||||||||||||||
| 15114. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.01
S298 (cal/mol*K) = -5.18 G298 (kcal/mol) = -81.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CH2Br(969), FCBr(2948); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CH2Br(969)=CF2O(49)+FCBr(2948) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 15148. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1183 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1183 ! Flux pairs: S(1362), S(1362); O2(157), O2(4); O2(157)+S(1362)(+M)=O2(4)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.073e+01 -2.025e-03 -1.408e-03 -7.807e-04 / CHEB/ 9.880e-01 -2.037e-04 -1.415e-04 -7.832e-05 / CHEB/ 2.391e-01 -4.875e-04 -3.387e-04 -1.874e-04 / CHEB/ 3.398e-02 1.689e-05 1.176e-05 6.534e-06 / CHEB/ -1.095e-02 9.667e-05 6.719e-05 3.722e-05 / CHEB/ -1.482e-02 1.035e-04 7.187e-05 3.977e-05 / DUPLICATE | |||||||||||||||||||
| 15405. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1182 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1182 ! Flux pairs: S(1362), S(1362); O2(157), O2(4); O2(157)+S(1362)(+M)=O2(4)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.103e+01 -2.544e-01 -1.423e-01 -5.050e-02 / CHEB/ 1.160e+00 1.984e-01 1.027e-01 2.816e-02 / CHEB/ 2.383e-02 4.709e-02 2.623e-02 9.295e-03 / CHEB/ -5.049e-02 -2.979e-02 -1.133e-02 8.489e-04 / CHEB/ -2.762e-02 -3.496e-04 -9.929e-04 -9.388e-04 / CHEB/ -2.021e-02 4.834e-03 1.783e-03 -1.480e-04 / DUPLICATE | |||||||||||||||||||
| 15566. | ![]() |
⇔ | ![]() |
PDepNetwork #1201 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.27
S298 (cal/mol*K) = -10.35 G298 (kcal/mol) = -55.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1201 ! Flux pairs: S(3312), S(1362); S(3312)(+M)=S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.868e+00 2.155e+00 -1.202e-01 -3.664e-02 / CHEB/ 5.763e-01 6.299e-01 1.025e-02 3.005e-02 / CHEB/ -6.774e-01 3.643e-01 -2.614e-02 -1.728e-03 / CHEB/ -3.680e-01 1.937e-01 -2.307e-03 -8.158e-03 / CHEB/ -1.785e-01 7.180e-02 1.303e-02 -4.734e-03 / CHEB/ -7.491e-02 6.562e-03 1.323e-02 2.371e-04 / | |||||||||||||||||||
| 9148. | + ![]() |
⇔ | ![]() |
PDepNetwork #562 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.22
S298 (cal/mol*K) = -39.61 G298 (kcal/mol) = -33.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #562 ! Flux pairs: CF2(43), S(1931); CF3CCH(84), S(1931); CF2(43)+CF3CCH(84)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 6.654e-01 -7.691e-02 8.910e-04 / CHEB/ -1.540e+00 9.094e-01 -4.284e-02 -1.601e-02 / CHEB/ -6.810e-01 3.169e-01 3.784e-02 -8.876e-03 / CHEB/ -2.071e-01 2.342e-02 2.584e-02 3.199e-03 / CHEB/ -2.553e-02 -3.117e-02 1.394e-03 2.853e-03 / CHEB/ 7.546e-03 -1.230e-02 -3.670e-03 -5.158e-04 / | |||||||||||||||||||
| 11678. | ![]() |
⇔ | ![]() |
PDepNetwork #889 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.55
S298 (cal/mol*K) = -17.48 G298 (kcal/mol) = -38.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), S(1931); S(2617)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.109e+00 2.702e+00 -2.575e-01 -3.097e-02 / CHEB/ 2.359e+00 8.337e-01 1.045e-01 -1.627e-05 / CHEB/ -8.700e-01 1.434e-01 1.364e-02 -4.432e-03 / CHEB/ -1.675e-01 2.005e-02 -8.067e-04 -4.487e-03 / CHEB/ -5.625e-02 3.475e-02 6.089e-03 -1.218e-03 / CHEB/ -6.892e-02 3.027e-02 1.030e-02 6.441e-04 / | |||||||||||||||||||
| 1556. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.91
S298 (cal/mol*K) = -6.94 G298 (kcal/mol) = -60.84 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(641), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C CH3(19)+S(641)=CH4(3)+CF3CCH(84) 3.000000e+12 -0.000 1.161 | |||||||||||||||||||
| 1574. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -7.20 G298 (kcal/mol) = -66.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), CF3CCH(84); S(641), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(130)+S(641)=CF3CCH(84)+2-BTP(1) 2.000000e+12 0.000 0.269 | |||||||||||||||||||
| 3669. | ![]() |
⇔ | ![]() |
PDepNetwork #495 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -0.54 G298 (kcal/mol) = -0.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #495 ! Flux pairs: S(127), S(641); S(127)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.017e+00 1.149e+00 -1.813e-01 2.103e-02 / CHEB/ 1.255e+01 1.118e+00 2.255e-02 -3.212e-02 / CHEB/ -8.933e-01 3.260e-01 6.266e-02 6.064e-04 / CHEB/ -3.677e-01 4.083e-02 1.740e-02 6.397e-03 / CHEB/ -1.018e-01 -1.253e-02 -1.899e-03 4.732e-04 / CHEB/ -7.917e-03 -6.826e-03 -1.995e-03 -1.333e-03 / | |||||||||||||||||||
| 4227. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.34
S298 (cal/mol*K) = 0.61 G298 (kcal/mol) = -45.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+S(641)=HBR(92)+CF3CCH(84) 4.581440e+18 -1.613 11.953 | |||||||||||||||||||
| 4772. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.54
S298 (cal/mol*K) = -5.32 G298 (kcal/mol) = -66.95 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); S(641), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1 CH2(T)(18)+S(641)=CH3(19)+CF3CCH(84) 1.810000e+12 0.000 0.436 | |||||||||||||||||||
| 5121. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -3.85 G298 (kcal/mol) = -63.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CF3CCH(84); S(641), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing HCCO(21)+S(641)=CH2CO(28)+CF3CCH(84) 2.000000e+12 0.000 0.513 | |||||||||||||||||||
| 5131. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -3.93 G298 (kcal/mol) = -75.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN OH(2)+S(641)=H2O(5)+CF3CCH(84) 5.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 5133. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.75
S298 (cal/mol*K) = -6.26 G298 (kcal/mol) = -61.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF3(45)+S(641)=CHF3(42)+CF3CCH(84) 2.000000e+12 0.000 0.546 | |||||||||||||||||||
| 5137. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.11
S298 (cal/mol*K) = -9.64 G298 (kcal/mol) = -55.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2Br(969)+S(641)=CBr(425)+CF3CCH(84) 2.622400e+10 0.521 0.000 | |||||||||||||||||||
| 6160. | ![]() |
⇔ | + ![]() |
PDepNetwork #555 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.99
S298 (cal/mol*K) = 43.91 G298 (kcal/mol) = 92.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #555 ! Flux pairs: S(1900), CF3(45); S(1900), S(641); S(1900)(+M)=CF3(45)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.026e+01 3.135e-01 -5.131e-02 -2.062e-03 / CHEB/ 3.449e+01 5.266e-01 -8.061e-02 -4.866e-03 / CHEB/ -3.596e-01 3.307e-01 -3.987e-02 -5.812e-03 / CHEB/ -3.411e-01 1.766e-01 -1.074e-02 -5.562e-03 / CHEB/ -2.307e-01 8.898e-02 4.567e-03 -4.794e-03 / CHEB/ -1.366e-01 4.114e-02 1.198e-02 -3.964e-03 / | |||||||||||||||||||
| 6238. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.14
S298 (cal/mol*K) = -1.24 G298 (kcal/mol) = -61.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C H(8)+S(641)=H2(10)+CF3CCH(84) 1.279160e+12 -0.000 0.000 | |||||||||||||||||||
| 6705. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.27
S298 (cal/mol*K) = -8.01 G298 (kcal/mol) = -88.88 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), CF3CCH(84); S(641), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C C2H(22)+S(641)=C2H2(23)+CF3CCH(84) 2.760440e+10 0.516 0.000 | |||||||||||||||||||
| 6709. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.05
S298 (cal/mol*K) = -1.45 G298 (kcal/mol) = -93.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C F(37)+S(641)=HF(38)+CF3CCH(84) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 6842. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = 0.68 G298 (kcal/mol) = -7.30 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(641)=HO2(13)+CF3CCH(84) 5.200000e+15 -1.260 5.606 | |||||||||||||||||||
| 6861. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -3.89 G298 (kcal/mol) = -55.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R S(164)+S(641)=CF3CCH(84)+S(140) 1.545560e+07 1.757 0.000 | |||||||||||||||||||
| 6912. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -6.37 G298 (kcal/mol) = -44.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), CF3CCH(84); S(641), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C HCO(17)+S(641)=CH2O(20)+CF3CCH(84) 2.622400e+10 0.521 0.000 | |||||||||||||||||||
| 7228. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -8.34 G298 (kcal/mol) = -56.20 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H5(32)+S(641)=C2H6(31)+CF3CCH(84) 2.000000e+12 0.000 0.950 | |||||||||||||||||||
| 7521. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = 0.42 G298 (kcal/mol) = -60.87 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C O(9)+S(641)=OH(2)+CF3CCH(84) 5.522510e+09 1.067 1.022 | |||||||||||||||||||
| 8129. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -8.48 G298 (kcal/mol) = -65.85 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), CF3CCH(84); S(641), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H3(29)+S(641)=C2H4(30)+CF3CCH(84) 2.000000e+12 0.000 0.283 | |||||||||||||||||||
| 8215. | + ![]() |
⇔ | ![]() |
PDepNetwork #656 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = -22.37 G298 (kcal/mol) = -35.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(641); CF3CCH(84), S(641); H(8)+CF3CCH(84)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 9.940e-01 -1.471e-01 1.138e-02 / CHEB/ -1.782e-01 7.798e-01 6.972e-02 -3.137e-02 / CHEB/ -5.397e-01 1.150e-01 5.517e-02 9.389e-03 / CHEB/ -1.664e-01 -1.465e-02 -9.593e-03 8.523e-03 / CHEB/ -1.355e-02 -1.962e-03 -1.438e-02 -2.699e-03 / CHEB/ 2.176e-02 8.046e-03 -1.601e-04 -3.858e-03 / | |||||||||||||||||||
| 9902. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.10
S298 (cal/mol*K) = -3.53 G298 (kcal/mol) = -62.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CH3O(27)+S(641)=CH3OH(26)+CF3CCH(84) 1.087740e+10 0.590 0.000 | |||||||||||||||||||
| 9904. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.01
S298 (cal/mol*K) = -5.89 G298 (kcal/mol) = -52.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2OH(33)+S(641)=CH3OH(26)+CF3CCH(84) 2.622400e+10 0.521 0.000 | |||||||||||||||||||
| 11466. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.45
S298 (cal/mol*K) = -3.75 G298 (kcal/mol) = -44.33 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S HO2(13)+S(641)=H2O2(14)+CF3CCH(84) 1.087740e+10 0.590 0.000 | |||||||||||||||||||
| 12067. | + ![]() |
⇔ | + ![]() |
PDepNetwork #543 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 64.26
S298 (cal/mol*K) = 3.85 G298 (kcal/mol) = 63.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #543 ! Flux pairs: CF3CCH(84), S(641); CH2CO(28), HCCO(21); CH2CO(28)+CF3CCH(84)(+M)=HCCO(21)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.693e+01 -5.939e-01 -2.300e-01 -2.507e-02 / CHEB/ 2.165e+01 5.521e-01 1.569e-01 -2.625e-02 / CHEB/ 5.330e-02 3.427e-03 4.129e-02 2.744e-02 / CHEB/ -1.213e-01 -5.241e-02 -1.249e-02 1.086e-02 / CHEB/ -1.056e-01 9.886e-03 -6.184e-04 -2.064e-03 / CHEB/ -6.228e-02 3.338e-02 1.260e-02 -8.869e-04 / | |||||||||||||||||||
| 12335. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.81
S298 (cal/mol*K) = -3.82 G298 (kcal/mol) = -51.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CF3CCH(84); S(641), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CH2CHO(35)+S(641)=CH3CHO(36)+CF3CCH(84) 2.000000e+12 0.000 1.582 | |||||||||||||||||||
| 12337. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.30
S298 (cal/mol*K) = -5.89 G298 (kcal/mol) = -45.54 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CH3CO(34)+S(641)=CH3CHO(36)+CF3CCH(84) 2.000000e+12 0.000 2.347 | |||||||||||||||||||
| 15671. | ![]() |
⇔ | ![]() |
PDepNetwork #1203 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.60
S298 (cal/mol*K) = 1.03 G298 (kcal/mol) = -3.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1203 ! Flux pairs: S(641), S(1324); S(641)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.239e+00 -2.940e-02 -2.478e-01 6.427e-03 / CHEB/ 1.419e+01 1.650e+00 5.583e-02 -2.603e-02 / CHEB/ -7.369e-01 4.009e-01 4.751e-02 8.411e-03 / CHEB/ -3.855e-01 6.050e-02 3.293e-03 -9.395e-04 / CHEB/ -1.247e-01 1.097e-04 7.698e-04 -2.891e-03 / CHEB/ -2.567e-02 -6.538e-03 1.992e-03 -3.585e-05 / | |||||||||||||||||||
| 15687. | + ![]() |
⇔ | ![]() |
PDepNetwork #1204 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.18
S298 (cal/mol*K) = -33.45 G298 (kcal/mol) = -22.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(127); C2H2(23), S(127); CF3(45)+C2H2(23)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.918e+00 -1.738e-01 -2.095e-01 5.297e-03 / CHEB/ 4.436e+00 1.551e+00 8.019e-02 -2.831e-02 / CHEB/ -4.178e-01 3.281e-01 6.263e-02 1.031e-02 / CHEB/ -2.548e-01 1.771e-02 4.186e-03 2.322e-03 / CHEB/ -7.120e-02 -1.426e-02 -2.646e-03 -1.529e-03 / CHEB/ 1.306e-03 -8.219e-03 -4.767e-04 2.944e-04 / | |||||||||||||||||||
| 15624. | + ![]() |
⇔ | + ![]() |
PDepNetwork #655 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.34
S298 (cal/mol*K) = 11.62 G298 (kcal/mol) = -12.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #655 ! Flux pairs: CF3CCH(84), C2H2(23); H(8), CF3(45); H(8)+CF3CCH(84)(+M)=CF3(45)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.135e+01 -6.889e-01 -1.418e-01 -3.068e-03 / CHEB/ 2.421e+00 7.135e-01 1.273e-01 -1.336e-02 / CHEB/ 1.613e-01 8.947e-03 2.077e-02 1.850e-02 / CHEB/ 7.127e-04 -2.352e-02 -1.689e-02 -3.781e-03 / CHEB/ 3.975e-03 -6.393e-03 4.039e-03 -4.520e-03 / CHEB/ 7.638e-03 -8.799e-03 5.387e-03 2.515e-03 / | |||||||||||||||||||
| 15688. | + ![]() |
⇔ | ![]() |
PDepNetwork #1204 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.33
S298 (cal/mol*K) = -32.96 G298 (kcal/mol) = -26.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(1324); C2H2(23), S(1324); CF3(45)+C2H2(23)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.560e+00 -1.259e+00 -2.873e-01 -6.586e-03 / CHEB/ 5.871e+00 2.045e+00 6.895e-02 -1.694e-02 / CHEB/ -3.281e-01 4.453e-01 3.751e-02 2.201e-03 / CHEB/ -2.928e-01 6.661e-02 8.334e-03 -4.737e-03 / CHEB/ -1.089e-01 -7.885e-03 5.106e-03 -1.623e-04 / CHEB/ -2.338e-02 -1.825e-02 4.709e-04 1.226e-03 / | |||||||||||||||||||
| 15640. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = -1.75 G298 (kcal/mol) = -26.99 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN_Ext-1BrCClHIN-R CHF3(42)+C2H(22)=CF3(45)+C2H2(23) 6.620000e+11 -0.000 0.524 | |||||||||||||||||||
| 15641. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.06
S298 (cal/mol*K) = -9.04 G298 (kcal/mol) = -67.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CF3(45)+C2H3(29)=CHF3(42)+C2H2(23) 1.112486e+08 1.589 0.000 | |||||||||||||||||||
| 15686. | + ![]() |
⇔ | ![]() |
PDepNetwork #1204 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = -33.99 G298 (kcal/mol) = -22.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(641); C2H2(23), S(641); CF3(45)+C2H2(23)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.812e+00 6.921e-01 -6.898e-02 3.777e-03 / CHEB/ 1.760e+00 9.321e-01 -2.412e-02 -1.121e-02 / CHEB/ -5.596e-01 3.166e-01 4.741e-02 -4.594e-03 / CHEB/ -2.501e-01 2.223e-02 2.582e-02 5.111e-03 / CHEB/ -5.307e-02 -3.388e-02 -3.593e-04 2.863e-03 / CHEB/ 1.530e-02 -1.877e-02 -4.868e-03 -5.974e-04 / | |||||||||||||||||||
| 15711. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -6.66 G298 (kcal/mol) = -60.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(164)=C2H2(23)+S(140) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 15892. | + ![]() |
⇔ | + ![]() |
PDepNetwork #82 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.69
S298 (cal/mol*K) = -6.38 G298 (kcal/mol) = -18.78 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(161); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.425e+00 -6.683e-01 -2.438e-01 -2.493e-02 / CHEB/ 2.784e+00 5.234e-01 1.173e-01 -3.528e-02 / CHEB/ 2.234e-01 3.389e-02 5.832e-02 2.389e-02 / CHEB/ 9.164e-02 5.154e-02 2.208e-02 8.348e-03 / CHEB/ 3.037e-02 2.931e-02 1.404e-02 3.540e-03 / CHEB/ -6.917e-03 -9.732e-03 1.961e-04 3.534e-03 / | |||||||||||||||||||
| 15893. | + ![]() |
⇔ | + ![]() |
PDepNetwork #82 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.98
S298 (cal/mol*K) = 3.92 G298 (kcal/mol) = 35.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(200); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.824e+00 -1.910e-01 -1.178e-01 -5.208e-02 / CHEB/ 1.306e+01 8.709e-02 5.012e-02 1.872e-02 / CHEB/ 2.608e-01 1.514e-02 1.112e-02 6.569e-03 / CHEB/ 8.653e-02 4.555e-02 2.603e-02 9.574e-03 / CHEB/ 2.310e-02 2.335e-02 1.399e-02 5.784e-03 / CHEB/ -3.554e-03 -3.540e-03 -1.381e-03 1.629e-04 / | |||||||||||||||||||
| 15894. | + ![]() |
⇔ | + ![]() |
PDepNetwork #82 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(164); HO2(13), HO2(13); HO2(13)+2-BTP(1)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.662e+00 -1.183e-01 -7.689e-02 -3.783e-02 / CHEB/ 1.837e+01 3.625e-02 2.290e-02 1.063e-02 / CHEB/ 4.971e-02 8.662e-03 5.971e-03 3.255e-03 / CHEB/ 2.482e-03 3.551e-02 2.185e-02 9.595e-03 / CHEB/ -7.456e-03 1.973e-02 1.234e-02 5.615e-03 / CHEB/ -1.350e-02 -1.100e-03 -4.297e-04 5.752e-05 / | |||||||||||||||||||
| 6532. | + ![]() |
⇔ | + ![]() |
PDepNetwork #576 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.38
S298 (cal/mol*K) = -10.45 G298 (kcal/mol) = 64.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #576 ! Flux pairs: CH2O(20), S(1993); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.017e+01 -6.386e-05 -4.445e-05 -2.468e-05 / CHEB/ 3.200e+01 -3.287e-05 -2.288e-05 -1.270e-05 / CHEB/ 4.235e-01 -1.189e-05 -8.275e-06 -4.594e-06 / CHEB/ 1.402e-01 -4.547e-06 -3.165e-06 -1.757e-06 / CHEB/ 5.029e-02 -1.878e-06 -1.307e-06 -7.255e-07 / CHEB/ 2.069e-02 -8.171e-07 -5.687e-07 -3.157e-07 / DUPLICATE | |||||||||||||||||||
| 6548. | + ![]() |
⇔ | + ![]() |
PDepNetwork #575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.38
S298 (cal/mol*K) = -10.45 G298 (kcal/mol) = 64.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), S(1993); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.441e+01 -1.576e-02 -1.086e-02 -5.927e-03 / CHEB/ 2.024e+01 1.390e-02 9.537e-03 5.171e-03 / CHEB/ 2.569e-02 7.109e-04 5.179e-04 3.086e-04 / CHEB/ -2.519e-02 4.870e-05 3.539e-05 2.102e-05 / CHEB/ -2.175e-02 -8.815e-05 -6.071e-05 -3.311e-05 / CHEB/ -1.451e-02 -6.694e-05 -4.643e-05 -2.564e-05 / DUPLICATE | |||||||||||||||||||
| 15536. | + ![]() |
⇔ | ![]() |
PDepNetwork #230 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = -43.29 G298 (kcal/mol) = -82.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #230 ! Flux pairs: O2(4), S(1993); CH2(T)(18), S(1993); O2(4)+CH2(T)(18)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.368e+00 1.998e+00 -1.545e-03 -8.566e-04 / CHEB/ -2.220e-01 1.277e-03 8.874e-04 4.913e-04 / CHEB/ -2.047e-02 1.992e-04 1.387e-04 7.710e-05 / CHEB/ 1.305e-01 -1.593e-05 -1.105e-05 -6.097e-06 / CHEB/ 5.770e-02 3.831e-06 2.666e-06 1.480e-06 / CHEB/ 2.778e-02 1.111e-05 7.728e-06 4.287e-06 / | |||||||||||||||||||
| 16164. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1233 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 83.42
S298 (cal/mol*K) = 10.42 G298 (kcal/mol) = 80.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1233 ! Flux pairs: C2H2(23), C2H2O(215); CF2O(49), CF2(43); CF2O(49)+C2H2(23)(+M)=CF2(43)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.418e+01 -1.712e-02 -1.180e-02 -6.446e-03 / CHEB/ 3.067e+01 1.213e-02 8.315e-03 4.501e-03 / CHEB/ -2.342e-02 1.016e-03 7.222e-04 4.149e-04 / CHEB/ -4.594e-02 5.836e-04 4.048e-04 2.235e-04 / CHEB/ -3.607e-02 2.372e-04 1.652e-04 9.182e-05 / CHEB/ -2.181e-02 7.159e-05 5.010e-05 2.807e-05 / | |||||||||||||||||||
| 16239. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.30
S298 (cal/mol*K) = -1.87 G298 (kcal/mol) = -32.75 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); OH(2), O(9); ! Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] ! family: H_Abstraction F(37)+OH(2)=O(9)+HF(38) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 16250. | + ![]() |
⇔ | + ![]() |
PDepNetwork #340 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = 4.45 G298 (kcal/mol) = 68.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #340 ! Flux pairs: CH2CO(28), HCCO(21); C2H4(30), C2H5(32); CH2CO(28)+C2H4(30)(+M)=HCCO(21)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.708e+01 -1.362e+00 -8.613e-02 6.881e-03 / CHEB/ 2.315e+01 9.362e-01 -5.999e-02 -1.661e-02 / CHEB/ -1.394e-01 3.999e-01 4.476e-02 -1.942e-02 / CHEB/ -1.962e-01 5.040e-02 5.491e-02 -6.126e-04 / CHEB/ -8.666e-02 -5.641e-02 1.900e-02 9.247e-03 / CHEB/ -5.280e-03 -4.120e-02 -5.452e-03 5.502e-03 / | |||||||||||||||||||
| 16262. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.05
S298 (cal/mol*K) = -11.78 G298 (kcal/mol) = -91.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), S(1838); S(427), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(427)=C2H2(23)+S(1838) 1.206000e+13 0.000 0.000 | |||||||||||||||||||
| 16555. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.14
S298 (cal/mol*K) = -4.42 G298 (kcal/mol) = -91.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(129), S(125); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+S(129)=CF2O(49)+S(125) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 16721. | + ![]() |
⇔ | + ![]() |
PDepNetwork #754 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.94
S298 (cal/mol*K) = 15.73 G298 (kcal/mol) = 89.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #754 ! Flux pairs: C2H4(30), CH2Br(969); BR(90), CH2(T)(18); BR(90)+C2H4(30)(+M)=CH2(T)(18)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.140e+01 -2.074e-03 -1.442e-03 -7.987e-04 / CHEB/ 3.038e+01 -1.508e-03 -1.047e-03 -5.790e-04 / CHEB/ 1.139e-02 -5.785e-04 -4.015e-04 -2.219e-04 / CHEB/ -4.281e-02 2.059e-04 1.431e-04 7.932e-05 / CHEB/ -2.639e-02 4.566e-04 3.170e-04 1.752e-04 / CHEB/ -1.322e-02 3.759e-04 2.608e-04 1.440e-04 / | |||||||||||||||||||
| 4815. | + ![]() |
⇔ | + ![]() |
PDepNetwork #245 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 161.43
S298 (cal/mol*K) = 5.79 G298 (kcal/mol) = 159.70 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #245 ! Flux pairs: CH2O(20), CH2O2(233); CH2O(20), CH2(T)(18); CH2O(20)+CH2O(20)(+M)=CH2(T)(18)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.350e+01 -7.152e-05 -4.978e-05 -2.764e-05 / CHEB/ 5.255e+01 1.415e-07 9.879e-08 5.515e-08 / CHEB/ -3.521e-02 3.178e-05 2.212e-05 1.228e-05 / CHEB/ -6.108e-02 1.714e-05 1.193e-05 6.625e-06 / CHEB/ -3.546e-02 3.104e-06 2.161e-06 1.200e-06 / CHEB/ -1.513e-02 -1.648e-06 -1.147e-06 -6.367e-07 / | |||||||||||||||||||
| 6545. | + ![]() |
⇔ | + ![]() |
PDepNetwork #575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 0.90 G298 (kcal/mol) = 78.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CH2O2(233); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.931e+01 -4.215e-03 -2.927e-03 -1.618e-03 / CHEB/ 2.552e+01 3.245e-03 2.250e-03 1.242e-03 / CHEB/ -4.705e-02 5.161e-04 3.594e-04 1.997e-04 / CHEB/ -3.741e-02 5.400e-05 3.785e-05 2.126e-05 / CHEB/ -2.192e-02 -2.773e-05 -1.918e-05 -1.054e-05 / CHEB/ -1.344e-02 -2.360e-05 -1.639e-05 -9.069e-06 / | |||||||||||||||||||
| 6799. | + ![]() |
⇔ | + ![]() |
PDepNetwork #140 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 109.52
S298 (cal/mol*K) = 7.54 G298 (kcal/mol) = 107.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #140 ! Flux pairs: CO2(16), CH2O2(233); CH2O(20), CO(15); CO2(16)+CH2O(20)(+M)=CO(15)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.817e+01 -3.111e-04 -2.165e-04 -1.201e-04 / CHEB/ 3.642e+01 -2.152e-04 -1.497e-04 -8.306e-05 / CHEB/ 9.960e-03 -2.737e-05 -1.902e-05 -1.054e-05 / CHEB/ -8.429e-03 1.609e-05 1.120e-05 6.223e-06 / CHEB/ -1.952e-02 1.484e-05 1.033e-05 5.733e-06 / CHEB/ -1.844e-02 8.194e-06 5.701e-06 3.164e-06 / | |||||||||||||||||||
| 11582. | + ![]() |
⇔ | + ![]() |
PDepNetwork #874 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 140.74
S298 (cal/mol*K) = 7.12 G298 (kcal/mol) = 138.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #874 ! Flux pairs: CF2O(49), CH2O2(233); CH2O(20), CF2(43); CF2O(49)+CH2O(20)(+M)=CF2(43)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.577e+01 -1.628e-04 -1.133e-04 -6.290e-05 / CHEB/ 4.613e+01 -6.706e-05 -4.667e-05 -2.590e-05 / CHEB/ -3.102e-02 3.280e-05 2.283e-05 1.268e-05 / CHEB/ -9.012e-02 4.411e-05 3.070e-05 1.704e-05 / CHEB/ -6.515e-02 2.823e-05 1.965e-05 1.090e-05 / CHEB/ -3.926e-02 1.255e-05 8.734e-06 4.848e-06 / | |||||||||||||||||||
| 16147. | + ![]() |
⇔ | ![]() |
PDepNetwork #230 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.87
S298 (cal/mol*K) = -31.94 G298 (kcal/mol) = -68.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #230 ! Flux pairs: O2(4), CH2O2(233); CH2(T)(18), CH2O2(233); O2(4)+CH2(T)(18)(+M)=CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.638e+00 1.998e+00 -1.548e-03 -8.583e-04 / CHEB/ -5.774e-02 1.281e-03 8.904e-04 4.930e-04 / CHEB/ -2.484e-01 2.005e-04 1.396e-04 7.760e-05 / CHEB/ -1.554e-03 -1.605e-05 -1.113e-05 -6.142e-06 / CHEB/ -2.679e-02 3.982e-06 2.772e-06 1.539e-06 / CHEB/ -1.683e-02 1.120e-05 7.790e-06 4.322e-06 / | |||||||||||||||||||
| 16841. | ![]() |
⇔ | ![]() |
PDepNetwork #1258 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.42
S298 (cal/mol*K) = -11.35 G298 (kcal/mol) = -14.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1258 ! Flux pairs: CH2O2(233), S(1993); CH2O2(233)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.159e+00 2.071e+00 3.829e-02 1.210e-02 / CHEB/ -8.925e-01 1.157e-01 6.298e-02 2.033e-02 / CHEB/ -5.375e-01 7.230e-02 3.877e-02 1.201e-02 / CHEB/ -2.323e-01 4.340e-02 2.177e-02 5.295e-03 / CHEB/ -1.064e-01 2.796e-02 1.290e-02 1.944e-03 / CHEB/ -1.145e-02 1.766e-02 7.688e-03 6.248e-04 / | |||||||||||||||||||
| 16731. | + ![]() |
⇔ | ![]() |
PDepNetwork #41 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = -27.05 G298 (kcal/mol) = -9.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #41 ! Flux pairs: O(9), CH2O2(233); CH2O(20), CH2O2(233); O(9)+CH2O(20)(+M)=CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.564e+00 1.992e+00 -5.877e-03 -3.233e-03 / CHEB/ 5.454e-01 7.303e-03 5.045e-03 2.766e-03 / CHEB/ -8.175e-01 5.950e-04 4.190e-04 2.370e-04 / CHEB/ -2.943e-01 -2.834e-06 -1.019e-06 3.070e-07 / CHEB/ -1.142e-01 -4.058e-05 -2.862e-05 -1.624e-05 / CHEB/ -2.690e-02 -3.177e-04 -2.195e-04 -1.205e-04 / | |||||||||||||||||||
| 16732. | + ![]() |
⇔ | ![]() |
PDepNetwork #41 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.21
S298 (cal/mol*K) = -38.41 G298 (kcal/mol) = -23.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #41 ! Flux pairs: O(9), S(1993); CH2O(20), S(1993); O(9)+CH2O(20)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.757e+00 1.991e+00 -5.993e-03 -3.297e-03 / CHEB/ 2.530e-01 7.255e-03 5.011e-03 2.746e-03 / CHEB/ -6.448e-01 6.106e-04 4.297e-04 2.428e-04 / CHEB/ -1.545e-01 2.158e-05 1.590e-05 9.630e-06 / CHEB/ -2.676e-02 -3.356e-05 -2.372e-05 -1.350e-05 / CHEB/ -7.978e-03 -3.214e-04 -2.220e-04 -1.218e-04 / | |||||||||||||||||||
| 16764. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = -5.82 G298 (kcal/mol) = -3.57 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3CHO(36)=CBr(425)+CH2CHO(35) 6.427140e-06 5.322 4.938 | |||||||||||||||||||
| 16765. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -3.76 G298 (kcal/mol) = -9.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH3CO(34); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O CH2Br(969)+CH3CHO(36)=CBr(425)+CH3CO(34) 1.071200e-04 4.782 2.960 | |||||||||||||||||||
| 17035. | + ![]() |
⇔ | + ![]() |
PDepNetwork #663 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 90.16
S298 (cal/mol*K) = 4.04 G298 (kcal/mol) = 88.95 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), CBr(425); HBR(92), CH2(S)(25); HBR(92)+C2H4(30)(+M)=CH2(S)(25)+CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.071e+01 -1.104e-02 -7.606e-03 -4.154e-03 / CHEB/ 3.552e+01 3.652e-04 2.457e-04 1.287e-04 / CHEB/ -1.680e+00 8.176e-03 5.611e-03 3.042e-03 / CHEB/ -5.466e-01 1.978e-03 1.372e-03 7.574e-04 / CHEB/ -1.891e-01 -6.263e-04 -4.227e-04 -2.227e-04 / CHEB/ -7.810e-02 -1.292e-03 -8.866e-04 -4.809e-04 / | |||||||||||||||||||
| 17036. | + ![]() |
⇔ | + ![]() |
PDepNetwork #663 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 51.36
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = 51.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), C2H5(32); HBR(92), BR(90); HBR(92)+C2H4(30)(+M)=BR(90)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.810e+00 -1.232e+00 -1.809e-01 2.848e-02 / CHEB/ 1.722e+01 8.006e-01 -1.826e-02 -5.084e-02 / CHEB/ 1.503e-01 3.086e-01 7.120e-02 -2.503e-02 / CHEB/ -1.726e-02 6.488e-02 5.382e-02 4.220e-03 / CHEB/ -4.251e-02 -1.744e-02 1.862e-02 1.134e-02 / CHEB/ -2.991e-02 -2.847e-02 -1.769e-03 7.001e-03 / | |||||||||||||||||||
| 17037. | + ![]() |
⇔ | + ![]() |
PDepNetwork #663 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 70.74
S298 (cal/mol*K) = 9.80 G298 (kcal/mol) = 67.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), CH2Br(969); HBR(92), CH3(19); HBR(92)+C2H4(30)(+M)=CH2Br(969)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.589e+01 -6.576e-01 -2.567e-01 -2.469e-02 / CHEB/ 2.314e+01 4.646e-01 1.369e-01 -2.130e-02 / CHEB/ 5.268e-02 1.431e-01 6.976e-02 1.212e-02 / CHEB/ -4.408e-02 2.080e-02 2.113e-02 1.205e-02 / CHEB/ -3.924e-02 -1.375e-02 -6.815e-04 5.073e-03 / CHEB/ -2.424e-02 -1.544e-02 -6.292e-03 2.134e-04 / | |||||||||||||||||||
| 17348. | + ![]() |
⇔ | ![]() |
PDepNetwork #1324 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.17
S298 (cal/mol*K) = -40.05 G298 (kcal/mol) = -18.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1324 ! Flux pairs: HBR(92), S(1838); S(2407), S(1838); HBR(92)+S(2407)(+M)=S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.613e+00 5.122e-01 -7.124e-02 4.977e-03 / CHEB/ 1.553e+01 8.270e-01 -8.046e-02 -4.784e-03 / CHEB/ -7.866e-01 4.404e-01 1.070e-02 -1.550e-02 / CHEB/ -4.184e-01 1.280e-01 4.594e-02 -7.926e-03 / CHEB/ -1.689e-01 -1.984e-02 3.036e-02 3.054e-03 / CHEB/ -4.060e-02 -5.012e-02 5.156e-03 5.809e-03 / | |||||||||||||||||||
| 12092. | + ![]() |
⇔ | + ![]() |
PDepNetwork #527 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.16
S298 (cal/mol*K) = -4.66 G298 (kcal/mol) = 6.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #527 ! Flux pairs: CF3CCH(84), S(2407); CH3(19), H(8); CH3(19)+CF3CCH(84)(+M)=H(8)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.101e+00 -1.035e+00 -9.397e-02 5.908e-03 / CHEB/ 4.480e+00 1.088e+00 2.078e-02 -1.975e-02 / CHEB/ 1.700e-02 1.315e-01 9.287e-02 2.652e-03 / CHEB/ -8.125e-02 -1.396e-01 1.202e-02 1.447e-02 / CHEB/ 1.759e-03 -7.338e-02 -2.632e-02 1.869e-03 / CHEB/ 2.289e-02 1.228e-03 -1.328e-02 -4.581e-03 / | |||||||||||||||||||
| 17327. | ![]() |
⇔ | + ![]() |
PDepNetwork #1277 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 114.42
S298 (cal/mol*K) = 30.91 G298 (kcal/mol) = 105.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1277 ! Flux pairs: S(2407), CH2(S)(25); S(2407), CF3CCH(84); S(2407)(+M)=CH2(S)(25)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.224e+01 2.290e-01 -6.169e-02 5.596e-03 / CHEB/ 3.603e+01 4.054e-01 -1.020e-01 5.406e-03 / CHEB/ -3.746e-01 2.912e-01 -5.963e-02 -3.342e-03 / CHEB/ -2.368e-01 1.744e-01 -2.081e-02 -8.649e-03 / CHEB/ -1.280e-01 8.816e-02 2.634e-03 -8.954e-03 / CHEB/ -6.333e-02 3.613e-02 1.159e-02 -6.291e-03 / | |||||||||||||||||||
| 17349. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1324 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 81.62
S298 (cal/mol*K) = -3.57 G298 (kcal/mol) = 82.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1324 ! Flux pairs: S(2407), 2-BTP(1); HBR(92), CH2(S)(25); HBR(92)+S(2407)(+M)=CH2(S)(25)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.469e+01 -4.783e-01 -1.905e-01 -2.145e-02 / CHEB/ 2.638e+01 5.461e-01 1.929e-01 2.547e-03 / CHEB/ -1.638e-01 5.261e-03 3.480e-02 2.664e-02 / CHEB/ -1.475e-01 -6.216e-02 -2.460e-02 1.147e-03 / CHEB/ -7.130e-02 -2.312e-02 -1.689e-02 -7.789e-03 / CHEB/ -2.422e-02 2.851e-03 -1.637e-03 -3.555e-03 / | |||||||||||||||||||
| 17350. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1324 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -0.25 G298 (kcal/mol) = 72.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1324 ! Flux pairs: S(2407), S(130); HBR(92), CH3(19); HBR(92)+S(2407)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.050e+01 -7.216e-01 -1.953e-01 7.713e-03 / CHEB/ 2.409e+01 7.843e-01 1.588e-01 -3.758e-02 / CHEB/ -1.037e-01 5.153e-02 7.827e-02 2.719e-02 / CHEB/ -1.733e-01 -8.483e-02 -1.542e-02 1.375e-02 / CHEB/ -8.605e-02 -4.212e-02 -2.605e-02 -5.438e-03 / CHEB/ -2.796e-02 -2.112e-03 -8.007e-03 -6.648e-03 / | |||||||||||||||||||
| 17364. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1326 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1326 ! Flux pairs: S(2407), S(2407); O2(157), O2(4); O2(157)+S(2407)(+M)=O2(4)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.671e+00 -1.916e-02 -1.315e-02 -7.136e-03 / CHEB/ 3.700e+00 2.021e-02 1.382e-02 7.450e-03 / CHEB/ -1.133e-02 7.183e-05 1.078e-04 1.124e-04 / CHEB/ -3.846e-02 -8.348e-04 -5.746e-04 -3.131e-04 / CHEB/ -1.459e-02 -5.103e-04 -3.549e-04 -1.967e-04 / CHEB/ -3.141e-03 -1.463e-04 -1.029e-04 -5.805e-05 / DUPLICATE | |||||||||||||||||||
| 17390. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1325 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1325 ! Flux pairs: S(2407), S(2407); O2(157), O2(4); O2(157)+S(2407)(+M)=O2(4)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.971e+00 -6.315e-03 -4.352e-03 -2.376e-03 / CHEB/ 5.042e+00 7.882e-03 5.421e-03 2.950e-03 / CHEB/ -1.407e-01 -1.808e-03 -1.233e-03 -6.622e-04 / CHEB/ 1.590e-02 -3.466e-04 -2.431e-04 -1.366e-04 / CHEB/ 1.285e-02 3.491e-05 2.326e-05 1.196e-05 / CHEB/ 8.375e-04 5.771e-05 3.991e-05 2.191e-05 / DUPLICATE | |||||||||||||||||||
| 18426. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1332 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.20
S298 (cal/mol*K) = -8.70 G298 (kcal/mol) = 71.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1332 ! Flux pairs: S(2407), S(1931); CF2(43), CH2(S)(25); CF2(43)+S(2407)(+M)=CH2(S)(25)+S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.747e+01 -2.305e-04 -1.604e-04 -8.906e-05 / CHEB/ 2.221e+01 2.255e-04 1.569e-04 8.709e-05 / CHEB/ 2.533e-02 -4.215e-05 -2.932e-05 -1.627e-05 / CHEB/ -6.603e-03 -2.663e-05 -1.854e-05 -1.029e-05 / CHEB/ -7.931e-03 -9.975e-06 -6.943e-06 -3.855e-06 / CHEB/ -4.561e-03 1.060e-06 7.373e-07 4.091e-07 / | |||||||||||||||||||
| 547. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44 G298 (kcal/mol) = -114.33 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_4BrHO->H_Sp-2R!H-1CN_2R!H-u1_1CN->C_N-2R!H->C_2NO->O H(8)+CHO2(230)=H2(10)+CO2(16) 1.810000e+13 -0.000 0.000 | |||||||||||||||||||
| 563. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -3.52 G298 (kcal/mol) = -59.86 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C_N-2R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+CHO2(230)=HO2(13)+CO2(16) 6.000000e+11 -0.000 0.000 | |||||||||||||||||||
| 624. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.26
S298 (cal/mol*K) = -7.95 G298 (kcal/mol) = -96.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S HO2(13)+CHO2(230)=H2O2(14)+CO2(16) 1.087740e+10 0.590 0.000 | |||||||||||||||||||
| 714. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -122.34
S298 (cal/mol*K) = -9.53 G298 (kcal/mol) = -119.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C CHO2(230)+CH2(T)(18)=CO2(16)+CH3(19) 2.016750e+07 1.538 0.000 | |||||||||||||||||||
| 723. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -10.57 G298 (kcal/mol) = -96.90 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCO(17)+CHO2(230)=CO2(16)+CH2O(20) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 734. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -145.07
S298 (cal/mol*K) = -12.21 G298 (kcal/mol) = -141.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H(22)=CO2(16)+C2H2(23) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 739. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -7.73 G298 (kcal/mol) = -114.60 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CHO2(230)+CH3O(27)=CO2(16)+CH3OH(26) 1.087740e+10 0.590 0.000 | |||||||||||||||||||
| 740. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -107.82
S298 (cal/mol*K) = -10.09 G298 (kcal/mol) = -104.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2OH(33)=CO2(16)+CH3OH(26) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 759. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -118.07
S298 (cal/mol*K) = -8.05 G298 (kcal/mol) = -115.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+HCCO(21)=CO2(16)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 776. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -122.18
S298 (cal/mol*K) = -12.68 G298 (kcal/mol) = -118.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H3(29)=CO2(16)+C2H4(30) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 781. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -112.49
S298 (cal/mol*K) = -12.54 G298 (kcal/mol) = -108.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H5(32)=CO2(16)+C2H6(31) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 805. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.79
S298 (cal/mol*K) = -10.15 G298 (kcal/mol) = -96.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H2O(215)=CO2(16)+CH2CHO(35) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 826. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -106.61
S298 (cal/mol*K) = -8.03 G298 (kcal/mol) = -104.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2CHO(35)=CO2(16)+CH3CHO(36) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 827. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -10.09 G298 (kcal/mol) = -98.10 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH3CO(34)=CO2(16)+CH3CHO(36) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 839. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -122.48
S298 (cal/mol*K) = -11.40 G298 (kcal/mol) = -119.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+S(130)=CO2(16)+2-BTP(1) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 845. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -114.55
S298 (cal/mol*K) = -3.79 G298 (kcal/mol) = -113.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R O(9)+CHO2(230)=OH(2)+CO2(16) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 850. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -116.72
S298 (cal/mol*K) = -11.14 G298 (kcal/mol) = -113.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH3(19), CH4(3); ! Estimated from node Root_4R->C_N-2R!H->C CHO2(230)+CH3(19)=CO2(16)+CH4(3) 2.016750e+07 1.538 0.000 | |||||||||||||||||||
| 854. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13 G298 (kcal/mol) = -128.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(2)+CHO2(230)=H2O(5)+CO2(16) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 6553. | + ![]() |
⇔ | + ![]() |
PDepNetwork #575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = 3.00 G298 (kcal/mol) = -18.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CHO2(230); O2(157), OH(2); O2(157)+CH2O(20)(+M)=OH(2)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.282e+01 -1.825e-02 -1.255e-02 -6.835e-03 / CHEB/ 1.921e+01 1.595e-02 1.092e-02 5.901e-03 / CHEB/ 5.156e-02 8.304e-04 6.090e-04 3.664e-04 / CHEB/ -2.021e-02 1.155e-04 8.183e-05 4.674e-05 / CHEB/ -2.148e-02 -8.534e-05 -5.850e-05 -3.166e-05 / CHEB/ -1.486e-02 -7.692e-05 -5.330e-05 -2.938e-05 / | |||||||||||||||||||
| 7372. | + ![]() |
⇔ | + ![]() |
PDepNetwork #167 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.07
S298 (cal/mol*K) = 8.05 G298 (kcal/mol) = 115.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #167 ! Flux pairs: CH2CO(28), HCCO(21); CO2(16), CHO2(230); CO2(16)+CH2CO(28)(+M)=CHO2(230)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.650e+01 -1.326e-01 -7.291e-02 -2.512e-02 / CHEB/ 3.880e+01 7.707e-02 4.555e-02 1.810e-02 / CHEB/ 4.865e-02 6.458e-02 3.066e-02 6.539e-03 / CHEB/ 1.260e-01 1.041e-02 4.194e-03 4.335e-04 / CHEB/ 6.961e-02 -1.452e-02 -6.096e-03 -5.377e-04 / CHEB/ 3.240e-02 -1.151e-02 -4.624e-03 -3.120e-04 / | |||||||||||||||||||
| 10262. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.15
S298 (cal/mol*K) = -3.59 G298 (kcal/mol) = -98.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O BR(90)+CHO2(230)=HBR(92)+CO2(16) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 11154. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -111.91
S298 (cal/mol*K) = -13.85 G298 (kcal/mol) = -107.79 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2Br(969)=CO2(16)+CBr(425) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 11873. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -117.56
S298 (cal/mol*K) = -10.46 G298 (kcal/mol) = -114.44 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF3(45)+CHO2(230)=CO2(16)+CHF3(42) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 13460. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -147.85
S298 (cal/mol*K) = -5.65 G298 (kcal/mol) = -146.17 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C F(37)+CHO2(230)=HF(38)+CO2(16) 1.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 16735. | + ![]() |
⇔ | + ![]() |
PDepNetwork #41 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = -3.01 G298 (kcal/mol) = -10.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #41 ! Flux pairs: CH2O(20), CHO2(230); O(9), H(8); O(9)+CH2O(20)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.764e+00 -7.748e-03 -5.363e-03 -2.951e-03 / CHEB/ 1.360e+00 7.384e-03 5.103e-03 2.800e-03 / CHEB/ -4.790e-01 4.126e-04 2.929e-04 1.678e-04 / CHEB/ -1.574e-01 -1.576e-04 -1.084e-04 -5.901e-05 / CHEB/ -5.273e-02 -7.436e-05 -5.226e-05 -2.947e-05 / CHEB/ -2.845e-02 -2.920e-04 -2.020e-04 -1.110e-04 / | |||||||||||||||||||
| 16741. | + ![]() |
⇔ | + ![]() |
PDepNetwork #230 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -7.90 G298 (kcal/mol) = -69.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #230 ! Flux pairs: CH2(T)(18), CHO2(230); O2(4), H(8); O2(4)+CH2(T)(18)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.352e+01 -2.219e-03 -1.543e-03 -8.554e-04 / CHEB/ 3.813e-01 1.291e-03 8.968e-04 4.966e-04 / CHEB/ -7.062e-02 2.045e-04 1.424e-04 7.914e-05 / CHEB/ 4.149e-02 -1.411e-05 -9.779e-06 -5.393e-06 / CHEB/ 2.129e-04 4.871e-06 3.390e-06 1.882e-06 / CHEB/ -1.894e-03 1.152e-05 8.014e-06 4.445e-06 / | |||||||||||||||||||
| 16746. | ![]() |
⇔ | + ![]() |
PDepNetwork #1234 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 23.63
S298 (cal/mol*K) = 35.40 G298 (kcal/mol) = 13.08 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1234 ! Flux pairs: S(1993), H(8); S(1993), CHO2(230); S(1993)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.063e+00 1.969e+00 -2.101e-02 -1.124e-02 / CHEB/ 9.721e+00 2.901e-02 1.960e-02 1.034e-02 / CHEB/ -1.892e-01 1.448e-04 2.357e-04 2.527e-04 / CHEB/ -1.155e-02 1.210e-04 7.605e-05 3.501e-05 / CHEB/ 3.006e-02 -4.411e-04 -3.037e-04 -1.656e-04 / CHEB/ 2.151e-03 -7.855e-04 -5.354e-04 -2.870e-04 / | |||||||||||||||||||
| 16843. | ![]() |
⇔ | + ![]() |
PDepNetwork #1258 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.21
S298 (cal/mol*K) = 24.05 G298 (kcal/mol) = -0.95 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1258 ! Flux pairs: CH2O2(233), H(8); CH2O2(233), CHO2(230); CH2O2(233)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.383e+00 1.970e+00 -2.031e-02 -1.087e-02 / CHEB/ 4.989e+00 2.907e-02 1.965e-02 1.038e-02 / CHEB/ -1.123e-01 -7.244e-05 8.704e-05 1.726e-04 / CHEB/ -8.300e-02 -3.943e-05 -3.480e-05 -2.576e-05 / CHEB/ -3.978e-02 -4.772e-04 -3.295e-04 -1.806e-04 / CHEB/ -8.319e-04 -7.606e-04 -5.192e-04 -2.790e-04 / | |||||||||||||||||||
| 18482. | ![]() |
⇔ | + ![]() |
PDepNetwork #1354 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 18.17 G298 (kcal/mol) = -17.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1354 ! Flux pairs: CHO2(230), H(8); CHO2(230), CO2(16); CHO2(230)(+M)=H(8)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.667e+00 1.173e+00 -1.563e-01 -7.745e-03 / CHEB/ 6.537e-01 6.603e-01 6.675e-02 -1.522e-02 / CHEB/ -5.578e-02 1.003e-01 4.240e-02 6.041e-03 / CHEB/ -3.826e-02 -4.665e-03 9.206e-03 3.935e-03 / CHEB/ -2.077e-02 -4.236e-03 5.809e-04 7.270e-04 / CHEB/ -6.604e-03 -4.545e-03 -1.876e-04 2.955e-04 / | |||||||||||||||||||
| 18481. | ![]() |
⇔ | + ![]() |
PDepNetwork #1354 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 99.88
S298 (cal/mol*K) = 31.74 G298 (kcal/mol) = 90.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1354 ! Flux pairs: CHO2(230), O(9); CHO2(230), HCO(17); CHO2(230)(+M)=O(9)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 2.000e+00 -1.814e-05 -1.007e-05 / CHEB/ 3.218e+01 -8.884e-06 -6.183e-06 -3.433e-06 / CHEB/ -2.239e-02 -9.005e-07 -6.268e-07 -3.480e-07 / CHEB/ -1.454e-02 -5.121e-08 -3.563e-08 -1.977e-08 / CHEB/ -2.275e-02 9.947e-07 6.924e-07 3.844e-07 / CHEB/ -5.067e-03 3.742e-07 2.604e-07 1.446e-07 / | |||||||||||||||||||
| 18551. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1356 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1356 ! Flux pairs: CO2(16), CO2(16); O2(157), O2(4); O2(157)+CO2(16)(+M)=O2(4)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.914e+01 -9.693e-04 -6.742e-04 -3.739e-04 / CHEB/ 2.504e+01 -8.950e-04 -6.222e-04 -3.448e-04 / CHEB/ 9.493e-02 -4.498e-04 -3.126e-04 -1.731e-04 / CHEB/ -1.337e-02 -1.317e-04 -9.146e-05 -5.058e-05 / CHEB/ -2.923e-02 -1.349e-05 -9.305e-06 -5.088e-06 / CHEB/ -1.531e-02 8.946e-06 6.258e-06 3.503e-06 / DUPLICATE | |||||||||||||||||||
| 18567. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1355 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1355 ! Flux pairs: CO2(16), CO2(16); O2(157), O2(4); O2(157)+CO2(16)(+M)=O2(4)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.161e+01 -2.429e-02 -1.668e-02 -9.052e-03 / CHEB/ 1.742e+01 1.615e-02 1.099e-02 5.877e-03 / CHEB/ 3.212e-01 4.098e-04 3.239e-04 2.149e-04 / CHEB/ 9.030e-02 3.685e-04 2.542e-04 1.391e-04 / CHEB/ 2.374e-02 2.089e-04 1.450e-04 8.009e-05 / CHEB/ 3.655e-03 1.162e-04 8.070e-05 4.463e-05 / DUPLICATE | |||||||||||||||||||
| 18707. | + ![]() |
⇔ | + ![]() |
PDepNetwork #297 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 70.57
S298 (cal/mol*K) = 6.62 G298 (kcal/mol) = 68.59 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #297 ! Flux pairs: CH2CO(28), HCCO(21); C2H2(23), C2H3(29); C2H2(23)+CH2CO(28)(+M)=HCCO(21)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.759e+01 -2.965e-01 -1.609e-01 -5.258e-02 / CHEB/ 2.294e+01 2.660e-01 1.297e-01 2.818e-02 / CHEB/ -1.867e-03 6.552e-03 1.280e-02 1.247e-02 / CHEB/ -6.603e-02 -2.938e-02 -1.462e-02 -2.990e-03 / CHEB/ -5.617e-02 -1.342e-02 -8.837e-03 -4.269e-03 / CHEB/ -3.626e-02 2.104e-03 4.668e-04 -5.846e-04 / | |||||||||||||||||||
| 18708. | + ![]() |
⇔ | + ![]() |
PDepNetwork #297 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 95.89
S298 (cal/mol*K) = 4.72 G298 (kcal/mol) = 94.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #297 ! Flux pairs: CH2CO(28), CH2CHO(35); C2H2(23), C2H(22); C2H2(23)+CH2CO(28)(+M)=C2H(22)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.800e+01 -8.319e-02 -5.400e-02 -2.648e-02 / CHEB/ 3.055e+01 8.508e-02 5.411e-02 2.548e-02 / CHEB/ -1.675e-01 -3.443e-03 -1.247e-03 3.175e-04 / CHEB/ -8.118e-02 -9.090e-03 -5.928e-03 -2.928e-03 / CHEB/ -3.254e-02 -2.203e-03 -1.599e-03 -9.440e-04 / CHEB/ -1.312e-02 1.388e-03 8.826e-04 4.146e-04 / | |||||||||||||||||||
| 18770. | + ![]() |
⇔ | + ![]() |
PDepNetwork #856 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = 3.86 G298 (kcal/mol) = 105.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #856 ! Flux pairs: CF2O(49), CF3(45); HF(38), OH(2); HF(38)+CF2O(49)(+M)=OH(2)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.870e+01 -8.160e-02 -5.351e-02 -2.675e-02 / CHEB/ 3.421e+01 7.704e-02 4.947e-02 2.374e-02 / CHEB/ 1.603e-02 5.043e-03 4.165e-03 2.886e-03 / CHEB/ -7.797e-03 -3.592e-03 -2.195e-03 -9.429e-04 / CHEB/ -7.931e-03 -4.834e-04 -4.662e-04 -3.724e-04 / CHEB/ -7.230e-03 -2.297e-03 -1.495e-03 -7.378e-04 / | |||||||||||||||||||
| 18771. | + ![]() |
⇔ | + ![]() |
PDepNetwork #856 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.50
S298 (cal/mol*K) = -6.20 G298 (kcal/mol) = 112.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #856 ! Flux pairs: CF2O(49), CF3O(48); HF(38), H(8); HF(38)+CF2O(49)(+M)=H(8)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.292e+01 -6.580e-02 -4.361e-02 -2.224e-02 / CHEB/ 3.594e+01 6.546e-02 4.271e-02 2.114e-02 / CHEB/ 1.821e-01 2.547e-03 2.312e-03 1.763e-03 / CHEB/ 4.467e-02 -3.548e-03 -2.272e-03 -1.082e-03 / CHEB/ 5.739e-03 -3.338e-04 -3.357e-04 -2.780e-04 / CHEB/ -4.415e-03 -1.746e-03 -1.146e-03 -5.745e-04 / | |||||||||||||||||||
| 18791. | + ![]() |
⇔ | + ![]() |
PDepNetwork #526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 77.52
S298 (cal/mol*K) = 3.88 G298 (kcal/mol) = 76.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #526 ! Flux pairs: CF3CCH(84), S(641); CH3(19), CH2(S)(25); CH3(19)+CF3CCH(84)(+M)=CH2(S)(25)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.820e+01 -4.223e-02 -2.837e-02 -1.483e-02 / CHEB/ 2.465e+01 4.876e-02 3.245e-02 1.668e-02 / CHEB/ -6.842e-02 -6.335e-03 -3.911e-03 -1.722e-03 / CHEB/ -3.027e-02 -4.505e-03 -3.115e-03 -1.709e-03 / CHEB/ -1.517e-02 -1.508e-04 -1.500e-04 -1.242e-04 / CHEB/ -8.246e-03 9.901e-04 6.755e-04 3.626e-04 / | |||||||||||||||||||
| 18912. | + ![]() |
⇔ | + ![]() |
PDepNetwork #469 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.40
S298 (cal/mol*K) = -6.22 G298 (kcal/mol) = -37.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #469 ! Flux pairs: CF2(43), CF2O(49); O2(4), O(9); O2(4)+CF2(43)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.452e+00 -9.140e-02 -4.757e-02 -1.539e-02 / CHEB/ 5.573e+00 -1.543e-01 -7.795e-02 -2.333e-02 / CHEB/ -7.458e-02 -8.963e-02 -3.989e-02 -7.716e-03 / CHEB/ -1.507e-01 -2.567e-02 -4.275e-03 5.124e-03 / CHEB/ -1.175e-01 1.486e-02 1.575e-02 1.008e-02 / CHEB/ -7.164e-02 2.951e-02 2.037e-02 8.777e-03 / | |||||||||||||||||||
| 18916. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -4.28 G298 (kcal/mol) = -41.52 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH(7), CH2(S)(25); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_N-4BrCFNOS-u0 HO2(13)+CH(7)=O2(4)+CH2(S)(25) 3.365600e+10 0.414 0.576 | |||||||||||||||||||
| 11507. | + ![]() |
⇔ | + ![]() |
PDepNetwork #885 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = 74.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), S(3215); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.263e+01 -2.662e-04 -1.853e-04 -1.028e-04 / CHEB/ 3.462e+01 -9.866e-05 -6.866e-05 -3.811e-05 / CHEB/ 3.546e-01 -3.452e-05 -2.402e-05 -1.333e-05 / CHEB/ 1.123e-01 -1.139e-05 -7.927e-06 -4.399e-06 / CHEB/ 4.032e-02 -4.328e-06 -3.012e-06 -1.671e-06 / CHEB/ 1.671e-02 -1.796e-06 -1.250e-06 -6.935e-07 / DUPLICATE | |||||||||||||||||||
| 11523. | + ![]() |
⇔ | + ![]() |
PDepNetwork #884 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = 74.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), S(3215); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.894e+01 -2.005e-02 -1.379e-02 -7.508e-03 / CHEB/ 2.412e+01 1.509e-02 1.032e-02 5.560e-03 / CHEB/ 2.556e-01 1.031e-03 7.424e-04 4.344e-04 / CHEB/ 6.802e-02 2.125e-04 1.495e-04 8.450e-05 / CHEB/ 2.064e-02 1.231e-06 1.577e-06 1.535e-06 / CHEB/ 7.984e-03 -2.662e-05 -1.829e-05 -9.935e-06 / DUPLICATE | |||||||||||||||||||
| 18915. | + ![]() |
⇔ | ![]() |
PDepNetwork #469 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.99
S298 (cal/mol*K) = -41.04 G298 (kcal/mol) = -51.76 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #469 ! Flux pairs: O2(4), S(3215); CF2(43), S(3215); O2(4)+CF2(43)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.372e-01 1.881e+00 -5.822e-02 -1.621e-02 / CHEB/ 7.523e+00 -2.068e-01 -9.755e-02 -2.455e-02 / CHEB/ 3.974e-01 -1.331e-01 -5.526e-02 -8.002e-03 / CHEB/ 4.284e-02 -5.785e-02 -1.467e-02 5.671e-03 / CHEB/ -1.927e-02 -6.715e-03 9.598e-03 1.099e-02 / CHEB/ -2.793e-02 1.632e-02 1.716e-02 9.616e-03 / | |||||||||||||||||||
| 11520. | + ![]() |
⇔ | + ![]() |
PDepNetwork #884 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -1.36 G298 (kcal/mol) = 97.10 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), S(3152); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.675e+01 -4.280e-03 -2.972e-03 -1.644e-03 / CHEB/ 3.192e+01 1.132e-03 7.853e-04 4.339e-04 / CHEB/ 1.931e-01 8.848e-04 6.136e-04 3.386e-04 / CHEB/ 6.081e-02 2.005e-04 1.392e-04 7.693e-05 / CHEB/ 1.999e-02 3.186e-05 2.224e-05 1.240e-05 / CHEB/ 7.753e-03 -2.170e-06 -1.440e-06 -7.343e-07 / | |||||||||||||||||||
| 11553. | + ![]() |
⇔ | + ![]() |
PDepNetwork #875 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 179.32
S298 (cal/mol*K) = 3.53 G298 (kcal/mol) = 178.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #875 ! Flux pairs: CF2O(49), S(3152); CH2O(20), CH2(T)(18); CF2O(49)+CH2O(20)(+M)=S(3152)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.131e+01 -7.202e-05 -5.012e-05 -2.783e-05 / CHEB/ 5.932e+01 -9.717e-05 -6.763e-05 -3.755e-05 / CHEB/ 4.189e-01 -5.094e-05 -3.545e-05 -1.968e-05 / CHEB/ 1.144e-01 -2.248e-05 -1.564e-05 -8.682e-06 / CHEB/ 3.165e-02 -8.337e-06 -5.802e-06 -3.220e-06 / CHEB/ 8.899e-03 -2.364e-06 -1.645e-06 -9.125e-07 / | |||||||||||||||||||
| 12533. | + ![]() |
⇔ | + ![]() |
PDepNetwork #968 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 158.64
S298 (cal/mol*K) = 4.86 G298 (kcal/mol) = 157.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #968 ! Flux pairs: CF2O(49), S(3152); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.281e+01 -4.522e-04 -3.147e-04 -1.747e-04 / CHEB/ 5.201e+01 -3.764e-05 -2.619e-05 -1.453e-05 / CHEB/ 2.059e-01 -1.423e-06 -9.899e-07 -5.489e-07 / CHEB/ 5.563e-02 1.364e-06 9.493e-07 5.268e-07 / CHEB/ 1.501e-02 7.073e-07 4.921e-07 2.730e-07 / CHEB/ 4.198e-03 1.840e-07 1.280e-07 7.101e-08 / | |||||||||||||||||||
| 18853. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1371 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 127.41
S298 (cal/mol*K) = 5.28 G298 (kcal/mol) = 125.83 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1371 ! Flux pairs: CO2(16), S(3152); CF2O(49), CO(15); CF2O(49)+CO2(16)(+M)=CO(15)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.565e+01 -2.755e-04 -1.917e-04 -1.064e-04 / CHEB/ 4.212e+01 9.954e-06 6.927e-06 3.845e-06 / CHEB/ 1.239e-01 1.030e-05 7.171e-06 3.980e-06 / CHEB/ 4.313e-02 5.892e-06 4.100e-06 2.276e-06 / CHEB/ 9.848e-03 3.054e-06 2.126e-06 1.180e-06 / CHEB/ 3.412e-04 1.813e-06 1.262e-06 7.003e-07 / | |||||||||||||||||||
| 18959. | + ![]() |
⇔ | ![]() |
PDepNetwork #469 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.30
S298 (cal/mol*K) = -35.53 G298 (kcal/mol) = -28.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #469 ! Flux pairs: O2(4), S(3152); CF2(43), S(3152); O2(4)+CF2(43)(+M)=S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.476e+00 1.891e+00 -5.440e-02 -1.595e-02 / CHEB/ 7.954e+00 -1.880e-01 -9.065e-02 -2.422e-02 / CHEB/ 3.082e-01 -1.181e-01 -5.018e-02 -8.076e-03 / CHEB/ -3.529e-02 -4.753e-02 -1.164e-02 5.255e-03 / CHEB/ -6.559e-02 -5.196e-04 1.100e-02 1.047e-02 / CHEB/ -7.240e-02 1.955e-02 1.758e-02 9.179e-03 / | |||||||||||||||||||
| 18991. | ![]() |
⇔ | ![]() |
PDepNetwork #1379 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.69
S298 (cal/mol*K) = -5.51 G298 (kcal/mol) = -23.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1379 ! Flux pairs: S(3152), S(3215); S(3152)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.572e+00 2.029e+00 -1.211e-02 1.793e-03 / CHEB/ -2.269e-01 5.307e-02 -2.219e-02 3.451e-03 / CHEB/ -3.141e-01 3.913e-02 -1.705e-02 3.046e-03 / CHEB/ -9.757e-02 2.298e-02 -1.089e-02 2.446e-03 / CHEB/ -8.157e-03 1.014e-02 -5.676e-03 1.768e-03 / CHEB/ -6.604e-03 2.744e-03 -2.324e-03 1.134e-03 / | |||||||||||||||||||
| 30868. | + ![]() |
⇔ | ![]() |
PDepNetwork #2060 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -34.83 G298 (kcal/mol) = -14.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2060 ! Flux pairs: O(9), S(3215); CF2O(49), S(3215); O(9)+CF2O(49)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.957e+00 8.536e-01 -2.117e-01 5.600e-03 / CHEB/ 3.575e+00 -2.774e-01 8.738e-04 1.249e-02 / CHEB/ -5.838e-01 -4.697e-02 -2.076e-03 1.343e-02 / CHEB/ -1.490e-01 -3.149e-02 7.531e-03 3.109e-03 / CHEB/ -2.926e-02 -1.701e-02 3.380e-03 1.811e-03 / CHEB/ 2.083e-03 -6.046e-03 2.753e-03 2.595e-03 / | |||||||||||||||||||
| 18989. | ![]() |
⇔ | + ![]() |
PDepNetwork #1379 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 29.32 G298 (kcal/mol) = -8.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1379 ! Flux pairs: S(3152), O(9); S(3152), CF2O(49); S(3152)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.335e+00 9.734e-01 -2.194e-01 -8.298e-04 / CHEB/ 3.770e+00 -2.097e-01 -2.272e-02 1.054e-02 / CHEB/ -6.642e-01 -4.675e-02 -1.093e-02 1.503e-02 / CHEB/ -2.059e-01 -4.193e-02 5.342e-03 6.090e-03 / CHEB/ -5.685e-02 -2.509e-02 5.041e-03 4.338e-03 / CHEB/ -3.234e-02 -9.669e-03 5.528e-03 3.611e-03 / | |||||||||||||||||||
| 19025. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1383 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 24.69
S298 (cal/mol*K) = 5.51 G298 (kcal/mol) = 23.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1383 ! Flux pairs: S(3215), S(3152); O2(4), O2(4); O2(4)+S(3215)(+M)=O2(4)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.912e+00 -4.299e-05 -2.992e-05 -1.661e-05 / CHEB/ 1.765e+01 3.784e-05 2.634e-05 1.462e-05 / CHEB/ 1.558e-01 1.167e-06 8.125e-07 4.512e-07 / CHEB/ 4.710e-02 -5.957e-06 -4.146e-06 -2.302e-06 / CHEB/ 1.484e-02 -1.556e-07 -1.084e-07 -6.022e-08 / CHEB/ 6.280e-03 1.915e-06 1.333e-06 7.400e-07 / | |||||||||||||||||||
| 19269. | + ![]() |
⇔ | + ![]() |
PDepNetwork #209 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.61
S298 (cal/mol*K) = 8.03 G298 (kcal/mol) = 104.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #209 ! Flux pairs: CH3CHO(36), CH2CHO(35); CO2(16), CHO2(230); CO2(16)+CH3CHO(36)(+M)=CHO2(230)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.970e+01 -5.846e-01 -2.439e-01 -3.181e-02 / CHEB/ 3.424e+01 4.067e-01 1.422e-01 -4.891e-03 / CHEB/ -7.570e-02 1.118e-01 6.207e-02 1.722e-02 / CHEB/ -1.391e-02 6.062e-02 2.477e-02 5.005e-03 / CHEB/ 1.010e-02 1.538e-02 6.919e-03 2.073e-03 / CHEB/ 6.962e-04 -1.662e-02 -3.722e-03 2.177e-03 / | |||||||||||||||||||
| 408. | + ![]() |
⇔ | ![]() |
PDepNetwork #3 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -0.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.566e+00 1.949e+00 -3.494e-02 -1.875e-02 / CHEB/ 1.041e+01 4.425e-02 3.008e-02 1.604e-02 / CHEB/ -5.420e-01 1.047e-02 7.117e-03 3.800e-03 / CHEB/ -2.540e-01 -3.650e-03 -2.407e-03 -1.215e-03 / CHEB/ -7.456e-02 -4.549e-03 -3.042e-03 -1.577e-03 / CHEB/ -4.910e-02 8.664e-04 5.433e-04 2.478e-04 / DUPLICATE | |||||||||||||||||||
| 473. | + ![]() |
⇔ | ![]() |
PDepNetwork #4 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -0.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #4 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.340e+00 -2.281e-02 -1.565e-02 -8.483e-03 / CHEB/ 1.160e+01 1.933e-02 1.318e-02 7.069e-03 / CHEB/ 1.536e-01 9.819e-04 7.315e-04 4.497e-04 / CHEB/ -9.053e-04 2.371e-04 1.673e-04 9.504e-05 / CHEB/ -1.842e-02 6.733e-06 5.906e-06 4.393e-06 / CHEB/ -1.378e-02 -2.670e-05 -1.836e-05 -9.990e-06 / DUPLICATE | |||||||||||||||||||
| 1515. | + ![]() |
⇔ | ![]() |
PDepNetwork #433 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -23.06 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #433 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.866e+00 -5.157e-04 -3.588e-04 -1.992e-04 / CHEB/ 5.259e+00 7.514e-05 5.228e-05 2.901e-05 / CHEB/ 3.075e-01 -2.010e-05 -1.398e-05 -7.753e-06 / CHEB/ 4.737e-02 4.912e-05 3.418e-05 1.896e-05 / CHEB/ -1.487e-02 4.097e-05 2.851e-05 1.582e-05 / CHEB/ -1.772e-02 2.170e-05 1.510e-05 8.381e-06 / DUPLICATE | |||||||||||||||||||
| 1529. | + ![]() |
⇔ | ![]() |
PDepNetwork #432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -23.06 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #432 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.826e+00 1.937e+00 -4.249e-02 -2.258e-02 / CHEB/ 2.095e+00 5.206e-02 3.519e-02 1.859e-02 / CHEB/ -6.674e-01 1.586e-02 1.063e-02 5.536e-03 / CHEB/ -2.665e-01 -4.610e-03 -2.974e-03 -1.439e-03 / CHEB/ -7.490e-02 -6.465e-03 -4.253e-03 -2.139e-03 / CHEB/ -4.803e-02 9.028e-04 5.310e-04 2.074e-04 / DUPLICATE | |||||||||||||||||||
| 2456. | + ![]() |
⇔ | ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23 G298 (kcal/mol) = -53.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.046e+01 -1.817e-02 -1.250e-02 -6.809e-03 / CHEB/ -1.136e-01 1.611e-02 1.103e-02 5.962e-03 / CHEB/ -2.085e-01 9.439e-04 6.888e-04 4.113e-04 / CHEB/ -1.050e-01 1.883e-04 1.326e-04 7.502e-05 / CHEB/ -4.523e-02 -1.089e-04 -7.455e-05 -4.026e-05 / CHEB/ -1.420e-02 -1.463e-04 -1.013e-04 -5.576e-05 / DUPLICATE | |||||||||||||||||||
| 2501. | + ![]() |
⇔ | ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23 G298 (kcal/mol) = -53.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.404e+00 1.979e+00 -1.457e-02 -7.951e-03 / CHEB/ -9.401e-01 1.767e-02 1.211e-02 6.559e-03 / CHEB/ -7.672e-01 2.137e-03 1.516e-03 8.669e-04 / CHEB/ -3.103e-01 -1.576e-05 -9.379e-06 -3.729e-06 / CHEB/ -8.979e-02 -5.442e-04 -3.765e-04 -2.070e-04 / CHEB/ -5.149e-02 -2.081e-05 -1.444e-05 -7.977e-06 / DUPLICATE | |||||||||||||||||||
| 4653. | + ![]() |
⇔ | + ![]() |
PDepNetwork #522 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = 75.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #522 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.374e-02 -1.621e-02 -8.722e-03 / CHEB/ 2.742e+01 2.380e-02 1.616e-02 8.606e-03 / CHEB/ 2.882e-01 8.703e-05 1.281e-04 1.323e-04 / CHEB/ 5.942e-02 -2.804e-03 -1.890e-03 -9.935e-04 / CHEB/ 1.314e-02 1.020e-03 6.654e-04 3.289e-04 / CHEB/ 3.170e-03 -5.168e-04 -3.412e-04 -1.727e-04 / DUPLICATE | |||||||||||||||||||
| 4699. | + ![]() |
⇔ | + ![]() |
PDepNetwork #521 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = 75.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #521 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.949e+01 -3.529e-03 -2.448e-03 -1.352e-03 / CHEB/ 3.242e+01 -2.070e-03 -1.432e-03 -7.876e-04 / CHEB/ 8.767e-01 -3.100e-04 -2.142e-04 -1.175e-04 / CHEB/ 2.082e-01 -3.310e-04 -2.298e-04 -1.271e-04 / CHEB/ 4.704e-02 -1.506e-04 -1.043e-04 -5.743e-05 / CHEB/ 7.520e-03 -1.262e-04 -8.725e-05 -4.793e-05 / DUPLICATE | |||||||||||||||||||
| 9187. | + ![]() |
⇔ | + ![]() |
PDepNetwork #675 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21 G298 (kcal/mol) = 21.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #675 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.390e+00 -2.855e-01 -1.329e-01 -3.447e-02 / CHEB/ 1.564e+01 2.315e-01 9.023e-02 1.037e-02 / CHEB/ 5.905e-01 1.741e-02 1.495e-02 7.821e-03 / CHEB/ 1.735e-01 1.637e-02 9.971e-03 4.120e-03 / CHEB/ 3.915e-02 -3.399e-03 2.531e-04 1.447e-03 / CHEB/ 2.739e-03 -1.005e-02 -4.465e-03 -7.408e-04 / DUPLICATE | |||||||||||||||||||
| 9253. | + ![]() |
⇔ | + ![]() |
PDepNetwork #708 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = 16.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #708 ! Flux pairs: S(161), S(160); CF3O2(820), CF3O(48); CF3O2(820)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.687e+00 -2.232e-01 -1.161e-01 -3.648e-02 / CHEB/ 1.521e+01 2.052e-01 9.420e-02 1.895e-02 / CHEB/ 5.311e-01 -2.520e-02 -5.600e-03 3.975e-03 / CHEB/ 1.545e-01 1.349e-02 7.005e-03 2.414e-03 / CHEB/ 4.084e-02 1.455e-02 8.168e-03 3.042e-03 / CHEB/ 1.337e-03 -2.737e-03 -6.285e-04 4.922e-04 / DUPLICATE | |||||||||||||||||||
| 9292. | + ![]() |
⇔ | + ![]() |
PDepNetwork #676 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21 G298 (kcal/mol) = 21.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #676 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.695e+00 -1.210e+00 -1.887e-01 1.801e-02 / CHEB/ 1.444e+01 7.884e-01 -2.773e-02 -5.105e-02 / CHEB/ 1.870e-01 2.756e-01 7.611e-02 -2.415e-02 / CHEB/ 1.739e-02 8.367e-02 5.172e-02 3.933e-03 / CHEB/ -5.447e-02 -6.383e-03 2.637e-02 1.133e-02 / CHEB/ -4.850e-02 -2.760e-02 6.801e-03 9.809e-03 / DUPLICATE | |||||||||||||||||||
| 9468. | + ![]() |
⇔ | + ![]() |
PDepNetwork #709 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = 16.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #709 ! Flux pairs: S(161), S(160); CF3O2(820), CF3O(48); CF3O2(820)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.894e+00 -1.130e+00 -1.864e-01 8.977e-03 / CHEB/ 1.394e+01 8.612e-01 -2.512e-02 -5.195e-02 / CHEB/ 1.897e-02 1.592e-01 1.070e-01 -1.353e-02 / CHEB/ 2.578e-02 3.576e-02 4.660e-02 1.488e-02 / CHEB/ 2.270e-02 3.202e-02 1.093e-02 8.799e-03 / CHEB/ -1.748e-02 -4.257e-03 4.847e-03 4.896e-03 / DUPLICATE | |||||||||||||||||||
| 9746. | + ![]() |
⇔ | + ![]() |
PDepNetwork #705 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46 G298 (kcal/mol) = 16.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #705 ! Flux pairs: S(161), S(160); CH3O2(428), CH3O(27); CH3O2(428)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.067e+01 -1.844e-01 -1.027e-01 -3.706e-02 / CHEB/ 1.693e+01 1.401e-01 7.105e-02 1.933e-02 / CHEB/ 5.559e-01 2.988e-03 4.200e-03 3.713e-03 / CHEB/ 1.551e-01 2.060e-02 1.158e-02 4.303e-03 / CHEB/ 3.624e-02 9.695e-03 6.118e-03 2.803e-03 / CHEB/ -8.943e-04 -5.497e-03 -2.403e-03 -2.859e-04 / DUPLICATE | |||||||||||||||||||
| 9971. | + ![]() |
⇔ | + ![]() |
PDepNetwork #706 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46 G298 (kcal/mol) = 16.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #706 ! Flux pairs: S(161), S(160); CH3O2(428), CH3O(27); CH3O2(428)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.883e+00 -1.142e+00 -1.931e-01 1.722e-02 / CHEB/ 1.553e+01 8.112e-01 -2.847e-03 -5.259e-02 / CHEB/ 1.450e-01 2.470e-01 9.400e-02 -1.711e-02 / CHEB/ 2.883e-02 7.577e-02 5.015e-02 9.317e-03 / CHEB/ -3.449e-02 -5.377e-03 1.996e-02 1.215e-02 / CHEB/ -4.153e-02 -3.322e-02 2.018e-03 9.292e-03 / DUPLICATE | |||||||||||||||||||
| 19448. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.36
S298 (cal/mol*K) = 6.89 G298 (kcal/mol) = -37.41 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C2H6(31), C2H5(32); ! Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] ! family: H_Abstraction F(37)+C2H6(31)=HF(38)+C2H5(32) 8.000000e+12 0.000 0.300 | |||||||||||||||||||
| 19455. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -7.60 G298 (kcal/mol) = -54.32 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), S(1838); S(427), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(427)=CH3CHO(36)+S(1838) 4.821760e+12 -0.063 0.000 | |||||||||||||||||||
| 19457. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.08
S298 (cal/mol*K) = -9.66 G298 (kcal/mol) = -48.20 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(427)=CH3CHO(36)+S(1838) 6.000000e+12 -0.000 1.192 | |||||||||||||||||||
| 4538. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.50
S298 (cal/mol*K) = 7.30 G298 (kcal/mol) = -2.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1538); O(9), CH2(S)(25); O(9)+2-BTP(1)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.890e+00 -6.102e-01 -2.025e-01 -8.218e-03 / CHEB/ 6.262e+00 6.643e-01 1.768e-01 -2.207e-02 / CHEB/ 5.729e-01 2.312e-02 5.980e-02 3.083e-02 / CHEB/ 3.576e-02 -5.365e-02 -1.694e-02 7.124e-03 / CHEB/ 2.301e-02 -3.455e-02 -1.989e-02 -5.537e-03 / CHEB/ 1.643e-02 -1.025e-02 -6.987e-03 -4.160e-03 / | |||||||||||||||||||
| 4562. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.68
S298 (cal/mol*K) = 41.37 G298 (kcal/mol) = 73.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CH2(S)(25); S(161), S(1538); S(161)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.604e+01 1.133e+00 -2.286e-01 1.183e-02 / CHEB/ 2.981e+01 7.133e-01 1.136e-01 -5.034e-02 / CHEB/ -5.268e-01 1.751e-01 9.033e-02 9.172e-03 / CHEB/ -2.543e-01 5.082e-03 2.133e-02 1.516e-02 / CHEB/ -4.848e-02 -4.758e-02 -7.481e-03 7.231e-03 / CHEB/ 2.921e-02 -3.509e-02 -1.269e-02 -1.200e-04 / | |||||||||||||||||||
| 4766. | + ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.48
S298 (cal/mol*K) = 8.74 G298 (kcal/mol) = -12.08 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1538); O(9), CH2(T)(18); O(9)+2-BTP(1)(+M)=CH2(T)(18)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.196e+00 -6.316e-01 -5.525e-02 5.554e-02 / CHEB/ 4.587e+00 6.082e-01 -4.088e-02 -9.065e-02 / CHEB/ 4.604e-01 1.139e-01 1.062e-01 1.164e-02 / CHEB/ 8.419e-02 -3.448e-02 2.497e-02 3.008e-02 / CHEB/ 2.587e-02 -6.179e-02 -2.656e-02 3.305e-03 / CHEB/ 3.913e-03 -2.023e-02 -1.777e-02 -9.049e-03 / | |||||||||||||||||||
| 4928. | ![]() |
⇔ | + ![]() |
PDepNetwork #531 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = 31.07 G298 (kcal/mol) = 18.75 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), CH2(S)(25); S(200), S(1538); S(200)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.705e+00 1.453e+00 -1.987e-01 -1.467e-02 / CHEB/ 1.259e+01 6.251e-01 1.885e-01 -1.343e-02 / CHEB/ -6.033e-02 -1.268e-02 4.568e-02 3.399e-02 / CHEB/ -8.081e-02 -5.627e-02 -2.290e-02 3.379e-03 / CHEB/ -2.344e-02 -1.375e-02 -1.636e-02 -9.151e-03 / CHEB/ 2.264e-04 -9.542e-03 -3.577e-03 -2.606e-03 / | |||||||||||||||||||
| 9767. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.70
S298 (cal/mol*K) = 42.81 G298 (kcal/mol) = 63.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CH2(T)(18); S(161), S(1538); S(161)(+M)=CH2(T)(18)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.986e+01 6.385e-01 -1.016e-01 8.790e-03 / CHEB/ 2.551e+01 9.211e-01 -6.570e-02 -1.805e-02 / CHEB/ -4.764e-01 3.929e-01 5.194e-02 -2.226e-02 / CHEB/ -2.225e-01 5.984e-02 6.120e-02 -1.583e-03 / CHEB/ -6.388e-02 -5.332e-02 2.404e-02 1.030e-02 / CHEB/ 1.097e-02 -5.249e-02 -4.880e-03 7.635e-03 / | |||||||||||||||||||
| 19387. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = 3.85 G298 (kcal/mol) = -70.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(1538); O2(4), CH2O(20); O2(4)+2-BTP(1)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.356e+00 -4.618e-02 -3.154e-02 -1.697e-02 / CHEB/ 1.162e+01 4.335e-02 2.951e-02 1.578e-02 / CHEB/ 1.446e-01 7.113e-03 4.884e-03 2.652e-03 / CHEB/ -1.654e-02 -4.084e-03 -2.726e-03 -1.408e-03 / CHEB/ -2.887e-02 -3.528e-03 -2.380e-03 -1.253e-03 / CHEB/ -1.682e-02 1.172e-03 7.594e-04 3.706e-04 / | |||||||||||||||||||
| 19401. | + ![]() |
⇔ | + ![]() |
PDepNetwork #432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = 3.85 G298 (kcal/mol) = -93.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), S(1538); O2(157), CH2O(20); O2(157)+2-BTP(1)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.892e+00 -5.620e-02 -3.820e-02 -2.037e-02 / CHEB/ 3.316e+00 5.155e-02 3.492e-02 1.851e-02 / CHEB/ 4.840e-02 1.101e-02 7.454e-03 3.949e-03 / CHEB/ -1.690e-02 -5.587e-03 -3.670e-03 -1.841e-03 / CHEB/ -2.659e-02 -5.065e-03 -3.373e-03 -1.735e-03 / CHEB/ -1.697e-02 1.513e-03 9.511e-04 4.363e-04 / | |||||||||||||||||||
| 19415. | + ![]() |
⇔ | + ![]() |
PDepNetwork #456 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -125.70
S298 (cal/mol*K) = -8.36 G298 (kcal/mol) = -123.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(1538); O2(4), CH2O(20); O2(4)+S(164)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -2.041e-02 -1.406e-02 -7.667e-03 / CHEB/ -8.832e-02 1.812e-02 1.243e-02 6.733e-03 / CHEB/ -1.970e-01 1.986e-03 1.412e-03 8.107e-04 / CHEB/ -1.009e-01 -1.849e-04 -1.263e-04 -6.784e-05 / CHEB/ -4.395e-02 -6.166e-04 -4.267e-04 -2.347e-04 / CHEB/ -1.355e-02 -7.924e-05 -5.502e-05 -3.042e-05 / | |||||||||||||||||||
| 19592. | ![]() |
⇔ | + ![]() |
PDepNetwork #1413 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = 42.87 G298 (kcal/mol) = -70.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1413 ! Flux pairs: S(160), CH2O(20); S(160), S(1538); S(160)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.867e+00 8.925e-01 -9.749e-02 7.191e-03 / CHEB/ 2.154e+00 1.046e+00 1.186e-02 -1.989e-02 / CHEB/ -3.218e-01 2.402e-01 8.627e-02 -8.526e-04 / CHEB/ -1.918e-01 -7.832e-02 3.117e-02 1.292e-02 / CHEB/ -3.429e-02 -9.441e-02 -1.166e-02 6.003e-03 / CHEB/ 8.426e-03 -2.805e-02 -1.793e-02 -1.814e-03 / | |||||||||||||||||||
| 19658. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1450 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1450 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.569e+01 -1.636e-02 -1.128e-02 -6.167e-03 / CHEB/ 2.303e+01 1.076e-02 7.379e-03 3.996e-03 / CHEB/ 2.407e-01 1.058e-03 7.464e-04 4.232e-04 / CHEB/ 3.629e-02 3.902e-04 2.725e-04 1.521e-04 / CHEB/ -5.316e-03 2.815e-04 1.950e-04 1.074e-04 / CHEB/ -1.078e-02 1.449e-04 1.006e-04 5.555e-05 / DUPLICATE | |||||||||||||||||||
| 19704. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1449 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1449 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.425e+01 -2.821e-02 -1.928e-02 -1.038e-02 / CHEB/ 2.139e+01 2.494e-02 1.693e-02 9.006e-03 / CHEB/ 4.471e-02 2.310e-03 1.673e-03 9.883e-04 / CHEB/ -7.227e-02 6.892e-04 4.830e-04 2.712e-04 / CHEB/ -5.158e-02 -1.320e-04 -8.715e-05 -4.408e-05 / CHEB/ -2.340e-02 -3.526e-04 -2.424e-04 -1.319e-04 / DUPLICATE | |||||||||||||||||||
| 19748. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1448 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1448 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.487e+01 -2.784e-02 -1.907e-02 -1.031e-02 / CHEB/ 2.275e+01 1.938e-02 1.315e-02 6.995e-03 / CHEB/ 3.128e-01 1.206e-03 8.859e-04 5.341e-04 / CHEB/ 5.440e-02 8.965e-04 6.190e-04 3.393e-04 / CHEB/ -1.379e-03 5.177e-04 3.588e-04 1.979e-04 / CHEB/ -1.159e-02 2.613e-04 1.816e-04 1.006e-04 / DUPLICATE | |||||||||||||||||||
| 19790. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1447 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1447 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.257e+01 -2.859e-02 -1.953e-02 -1.052e-02 / CHEB/ 2.080e+01 2.478e-02 1.682e-02 8.950e-03 / CHEB/ -6.768e-03 3.037e-03 2.168e-03 1.253e-03 / CHEB/ -1.195e-01 1.190e-03 8.277e-04 4.592e-04 / CHEB/ -7.928e-02 -9.049e-05 -5.680e-05 -2.590e-05 / CHEB/ -3.337e-02 -5.503e-04 -3.777e-04 -2.047e-04 / DUPLICATE | |||||||||||||||||||
| 20244. | + ![]() |
⇔ | ![]() |
PDepNetwork #1432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = -33.40 G298 (kcal/mol) = 10.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1432 ! Flux pairs: OH(2), S(273); S(161), S(273); OH(2)+S(161)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.160e+00 1.766e+00 -1.338e-01 -5.158e-02 / CHEB/ 1.086e+01 2.090e-01 1.083e-01 3.211e-02 / CHEB/ 2.055e-01 -4.842e-02 -1.797e-02 1.062e-03 / CHEB/ 2.411e-01 3.336e-02 1.632e-02 4.133e-03 / CHEB/ 6.385e-02 3.031e-02 1.748e-02 6.509e-03 / CHEB/ -3.298e-02 -2.779e-03 -6.201e-04 6.855e-04 / | |||||||||||||||||||
| 20246. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58 G298 (kcal/mol) = 71.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.610e+01 -1.221e-02 -8.396e-03 -4.569e-03 / CHEB/ 2.510e+01 -1.351e-02 -9.254e-03 -5.005e-03 / CHEB/ -5.050e-02 -2.207e-03 -1.508e-03 -8.107e-04 / CHEB/ -8.152e-02 5.464e-03 3.735e-03 2.012e-03 / CHEB/ -5.079e-02 6.055e-03 4.125e-03 2.209e-03 / CHEB/ -2.892e-02 2.520e-03 1.705e-03 9.024e-04 / DUPLICATE | |||||||||||||||||||
| 20247. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 27.76
S298 (cal/mol*K) = 14.02 G298 (kcal/mol) = 23.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(140); OH(2), O2(4); OH(2)+S(161)(+M)=O2(4)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.265e+00 -1.529e-01 -9.216e-02 -3.958e-02 / CHEB/ 1.275e+01 1.407e-01 7.801e-02 2.751e-02 / CHEB/ 3.446e-01 -5.163e-02 -2.531e-02 -5.899e-03 / CHEB/ 1.132e-01 2.965e-02 1.570e-02 4.958e-03 / CHEB/ 2.939e-02 2.065e-02 1.338e-02 6.380e-03 / CHEB/ -2.952e-03 -1.716e-03 -6.080e-04 1.810e-04 / | |||||||||||||||||||
| 20248. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1432 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = 1.61 G298 (kcal/mol) = 18.14 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(162); OH(2), HBR(92); OH(2)+S(161)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.864e+01 -2.094e-02 -1.438e-02 -7.807e-03 / CHEB/ 1.989e+01 -7.991e-03 -5.362e-03 -2.796e-03 / CHEB/ 7.296e-01 -7.944e-04 -5.697e-04 -3.314e-04 / CHEB/ 2.015e-01 9.579e-03 6.477e-03 3.424e-03 / CHEB/ 5.512e-02 7.950e-03 5.362e-03 2.821e-03 / CHEB/ 4.720e-03 1.884e-03 1.268e-03 6.647e-04 / | |||||||||||||||||||
| 20301. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1433 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1433 ! Flux pairs: S(161), S(200); OH(2), OH(2); OH(2)+S(161)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.856e+00 -1.960e-01 -1.205e-01 -5.302e-02 / CHEB/ 1.884e+01 8.500e-02 4.880e-02 1.811e-02 / CHEB/ -9.515e-03 1.662e-02 1.185e-02 6.726e-03 / CHEB/ -5.022e-04 4.755e-02 2.697e-02 9.720e-03 / CHEB/ -6.083e-03 2.448e-02 1.452e-02 5.870e-03 / CHEB/ -1.527e-02 -3.452e-03 -1.275e-03 2.554e-04 / | |||||||||||||||||||
| 20302. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1433 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58 G298 (kcal/mol) = 71.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1433 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.492e+01 -1.200e-01 -7.797e-02 -3.830e-02 / CHEB/ 2.429e+01 3.483e-02 2.201e-02 1.022e-02 / CHEB/ -1.828e-01 8.714e-03 5.969e-03 3.220e-03 / CHEB/ -8.060e-02 3.618e-02 2.221e-02 9.689e-03 / CHEB/ -3.858e-02 2.029e-02 1.265e-02 5.708e-03 / CHEB/ -2.653e-02 -9.334e-04 -3.221e-04 1.094e-04 / DUPLICATE | |||||||||||||||||||
| 21349. | + ![]() |
⇔ | ![]() |
PDepNetwork #1547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -31.95 G298 (kcal/mol) = -45.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1547 ! Flux pairs: BR(90), S(1362); S(4420), S(1362); BR(90)+S(4420)(+M)=S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 2.274e-01 -9.902e-02 -2.848e-02 / CHEB/ 2.714e+00 6.369e-01 -1.831e-02 1.873e-02 / CHEB/ -4.797e-01 4.076e-01 -1.664e-02 -1.812e-03 / CHEB/ -3.405e-01 2.051e-01 5.054e-03 -7.305e-03 / CHEB/ -1.721e-01 6.649e-02 1.528e-02 -4.207e-03 / CHEB/ -6.841e-02 -3.696e-04 1.240e-02 9.052e-04 / | |||||||||||||||||||
| 15568. | ![]() |
⇔ | + ![]() |
PDepNetwork #1201 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = 21.60 G298 (kcal/mol) = -10.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1201 ! Flux pairs: S(3312), BR(90); S(3312), S(4420); S(3312)(+M)=BR(90)+S(4420)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.473e+00 1.795e+00 -1.106e-01 -4.212e-02 / CHEB/ -5.185e-01 1.652e-01 1.000e-01 3.426e-02 / CHEB/ -2.387e-01 -2.069e-02 -2.246e-03 7.874e-03 / CHEB/ -7.645e-02 -3.481e-03 -8.845e-03 -2.408e-03 / CHEB/ -2.100e-02 8.522e-03 -4.655e-03 -2.841e-03 / CHEB/ -7.771e-03 1.213e-02 3.158e-04 -2.371e-03 / | |||||||||||||||||||
| 20894. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.24
S298 (cal/mol*K) = -12.82 G298 (kcal/mol) = -78.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(3312), S(4420); ! Estimated from node Root_N-4R->F S(127)+S(3312)=2-BTP(1)+S(4420) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 20931. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -0.16 G298 (kcal/mol) = -90.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(3312)=HBR(92)+S(4420) 5.676380e+20 -2.290 0.864 | |||||||||||||||||||
| 21069. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -7.86 G298 (kcal/mol) = -71.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(3312)=CBr(425)+S(4420) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 21181. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.19
S298 (cal/mol*K) = -3.53 G298 (kcal/mol) = -83.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(3312)=CH2Br(969)+S(4420) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 21305. | ![]() |
⇔ | + ![]() |
PDepNetwork #1472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.57
S298 (cal/mol*K) = 40.43 G298 (kcal/mol) = 66.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1472 ! Flux pairs: S(4420), CF2(43); S(4420), C2H3(29); S(4420)(+M)=CF2(43)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.738e+01 7.827e-01 -1.922e-01 2.719e-02 / CHEB/ 2.471e+01 7.907e-01 -2.663e-02 -5.378e-02 / CHEB/ -4.528e-01 2.621e-01 7.571e-02 -2.533e-02 / CHEB/ -2.201e-01 3.976e-02 4.945e-02 7.049e-03 / CHEB/ -7.873e-02 -2.381e-02 1.246e-02 1.202e-02 / CHEB/ -1.473e-02 -2.739e-02 -5.221e-03 5.853e-03 / | |||||||||||||||||||
| 2448. | ![]() |
⇔ | + ![]() |
PDepNetwork #446 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.18
S298 (cal/mol*K) = 36.08 G298 (kcal/mol) = 83.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #446 ! Flux pairs: S(774), H(8); S(774), S(965); S(774)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.371e+01 -5.605e-01 -3.061e-01 1.471e-02 / CHEB/ 3.052e+01 1.419e+00 -5.645e-02 -7.046e-02 / CHEB/ -5.805e-01 4.696e-01 5.700e-02 -5.982e-03 / CHEB/ -3.999e-01 1.211e-01 4.132e-02 5.836e-03 / CHEB/ -1.876e-01 6.910e-02 2.837e-02 -4.966e-03 / CHEB/ -7.876e-02 6.490e-02 2.306e-02 -4.067e-03 / | |||||||||||||||||||
| 2525. | ![]() |
⇔ | + ![]() |
PDepNetwork #472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 82.88
S298 (cal/mol*K) = 28.16 G298 (kcal/mol) = 74.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), H(8); S(787), S(965); S(787)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.975e+01 4.885e-01 -9.759e-02 8.032e-04 / CHEB/ 2.644e+01 6.074e-01 -7.173e-02 -3.828e-03 / CHEB/ -4.433e-01 3.763e-01 -3.638e-02 -5.211e-03 / CHEB/ -2.474e-01 1.701e-01 1.629e-02 -1.887e-02 / CHEB/ -1.321e-01 5.531e-02 3.464e-02 -1.106e-02 / CHEB/ -8.026e-02 2.347e-02 2.174e-02 7.703e-04 / | |||||||||||||||||||
| 2584. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.78
S298 (cal/mol*K) = -14.11 G298 (kcal/mol) = -36.58 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(965)=2-BTP(1)+S(787) 2.038869e+18 -1.804 4.575 | |||||||||||||||||||
| 2601. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = -6.47 G298 (kcal/mol) = -31.78 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(965), S(787); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(965)=O2(4)+S(787) 8.530620e+19 -2.536 0.537 | |||||||||||||||||||
| 2680. | ![]() |
⇔ | + ![]() |
PDepNetwork #473 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.11
S298 (cal/mol*K) = 34.86 G298 (kcal/mol) = 74.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), H(8); S(788), S(965); S(788)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.238e+01 -8.813e-01 -4.820e-01 -4.690e-02 / CHEB/ 2.874e+01 1.414e+00 -4.417e-02 -5.760e-02 / CHEB/ -3.978e-01 4.054e-01 3.334e-02 -5.568e-03 / CHEB/ -4.412e-01 1.136e-01 3.814e-02 5.472e-03 / CHEB/ -2.101e-01 1.084e-01 4.474e-02 -2.995e-03 / CHEB/ -5.774e-02 1.025e-01 3.747e-02 -2.986e-03 / | |||||||||||||||||||
| 8540. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.92
S298 (cal/mol*K) = -4.57 G298 (kcal/mol) = -38.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(965)=CH2CO(28)+S(787) 2.038869e+18 -1.804 4.764 | |||||||||||||||||||
| 8542. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.43
S298 (cal/mol*K) = -2.50 G298 (kcal/mol) = -44.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(965)=CH2CO(28)+S(787) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 8647. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -5.79 G298 (kcal/mol) = -39.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+S(965)=CF3CCH(84)+S(787) 2.000000e+12 0.000 3.482 | |||||||||||||||||||
| 8649. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.36
S298 (cal/mol*K) = -6.33 G298 (kcal/mol) = -39.47 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(965)=CF3CCH(84)+S(787) 1.359246e+18 -1.804 4.452 | |||||||||||||||||||
| 12167. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = -7.14 G298 (kcal/mol) = -65.06 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(965), S(787); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(965)=CO(15)+S(787) 9.477410e+23 -3.539 2.347 | |||||||||||||||||||
| 12200. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -1.15 G298 (kcal/mol) = -21.76 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(787)=CH4(3)+S(965) 1.679958e-09 6.261 0.000 | |||||||||||||||||||
| 12245. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -3.85 G298 (kcal/mol) = -16.15 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(787)=CBr(425)+S(965) 1.084012e-03 4.501 1.793 | |||||||||||||||||||
| 13530. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.80
S298 (cal/mol*K) = -6.81 G298 (kcal/mol) = -50.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+S(965)=CH2O(20)+S(787) 3.010000e+13 0.000 2.340 | |||||||||||||||||||
| 13532. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.88
S298 (cal/mol*K) = -4.45 G298 (kcal/mol) = -60.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(965)=CH2O(20)+S(787) 7.230000e+13 0.000 0.726 | |||||||||||||||||||
| 15950. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.83
S298 (cal/mol*K) = -6.40 G298 (kcal/mol) = -44.93 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(965)=C2H4(30)+S(787) 4.560000e+14 -0.700 2.448 | |||||||||||||||||||
| 17101. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.12
S298 (cal/mol*K) = -8.57 G298 (kcal/mol) = -44.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(965)=C2H2(23)+S(787) 2.768720e+13 -0.304 0.000 | |||||||||||||||||||
| 18325. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -9.57 G298 (kcal/mol) = -41.74 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(427)+S(965)=S(1838)+S(787) 2.420000e+12 -0.000 3.264 | |||||||||||||||||||
| 20965. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 6.40 G298 (kcal/mol) = -6.44 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(787)=HBR(92)+S(965) 1.709660e+55 -11.953 15.842 | |||||||||||||||||||
| 37441. | + ![]() |
⇔ | ![]() |
PDepNetwork #2572 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.15
S298 (cal/mol*K) = -36.49 G298 (kcal/mol) = -35.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2572 ! Flux pairs: CF3(45), S(965); S(5991), S(965); CF3(45)+S(5991)(+M)=S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.030e+01 3.799e-01 -4.791e-02 -2.085e-03 / CHEB/ 1.800e+00 6.763e-01 -7.575e-02 -5.810e-03 / CHEB/ -2.067e-01 4.701e-01 -2.978e-02 -8.497e-03 / CHEB/ -2.366e-01 2.402e-01 1.207e-02 -8.281e-03 / CHEB/ -1.343e-01 7.277e-02 2.889e-02 -4.149e-03 / CHEB/ -5.333e-02 -5.182e-03 2.201e-02 1.080e-03 / | |||||||||||||||||||
| 21695. | ![]() |
⇔ | + ![]() |
PDepNetwork #1598 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 138.67
S298 (cal/mol*K) = 42.73 G298 (kcal/mol) = 125.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1598 ! Flux pairs: S(5991), C2H(22); S(5991), S(127); S(5991)(+M)=C2H(22)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.356e+01 1.918e+00 -4.414e-02 -1.446e-02 / CHEB/ 4.705e+01 -1.359e-01 -7.291e-02 -2.351e-02 / CHEB/ -1.714e-01 -7.146e-02 -3.747e-02 -1.127e-02 / CHEB/ -2.395e-01 -1.028e-02 -4.371e-03 -4.114e-04 / CHEB/ -9.309e-02 1.875e-02 1.062e-02 3.815e-03 / CHEB/ -1.235e-02 1.573e-02 8.205e-03 2.301e-03 / | |||||||||||||||||||
| 21775. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = -1.41 G298 (kcal/mol) = -27.45 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(787)=2-BTP(1)+S(965) 2.778420e+03 2.980 3.546 | |||||||||||||||||||
| 21484. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.88
S298 (cal/mol*K) = -35.13 G298 (kcal/mol) = -12.41 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(965), S(6009); O2(4), S(6009); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(965)=S(6009) 7.684400e+13 -0.361 1.515 | |||||||||||||||||||
| 23089. | + ![]() |
⇔ | + ![]() |
PDepNetwork #229 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -3.79 G298 (kcal/mol) = 20.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #229 ! Flux pairs: HCO(17), CHO2(230); O2(4), O(9); O2(4)+HCO(17)(+M)=O(9)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.924e+00 -3.158e-02 -2.138e-02 -1.133e-02 / CHEB/ 6.720e+00 3.928e-02 2.642e-02 1.383e-02 / CHEB/ 1.087e-01 -7.609e-03 -4.891e-03 -2.348e-03 / CHEB/ 3.096e-03 -8.631e-04 -6.852e-04 -4.560e-04 / CHEB/ -1.281e-02 -6.567e-05 -4.455e-05 -2.405e-05 / CHEB/ -9.159e-03 -4.057e-06 -1.425e-06 5.230e-07 / | |||||||||||||||||||
| 21969. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -3.18 G298 (kcal/mol) = 0.39 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(6009), S(6180); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(6009)=S(6180) 3.470000e+11 0.150 14.000 | |||||||||||||||||||
| 23883. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.52
S298 (cal/mol*K) = -8.43 G298 (kcal/mol) = -28.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_N-1O-u0 OH(2)+C2H(22)=O(9)+C2H2(23) 7.143260e+13 0.538 0.000 | |||||||||||||||||||
| 18794. | + ![]() |
⇔ | + ![]() |
PDepNetwork #526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = 3.65 G298 (kcal/mol) = -3.64 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #526 ! Flux pairs: CF3CCH(84), C#CC(5272); CH3(19), CF3(45); CH3(19)+CF3CCH(84)(+M)=CF3(45)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.483e+00 -1.227e+00 -1.041e-01 5.361e-03 / CHEB/ 4.240e+00 1.024e+00 -4.417e-02 -2.363e-02 / CHEB/ 9.000e-02 2.856e-01 8.434e-02 -1.631e-02 / CHEB/ -1.360e-01 -5.175e-02 5.523e-02 1.139e-02 / CHEB/ -4.974e-02 -7.397e-02 -5.902e-04 1.347e-02 / CHEB/ 5.355e-03 -1.735e-02 -1.438e-02 2.215e-03 / | |||||||||||||||||||
| 20290. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1366 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.72
S298 (cal/mol*K) = 8.31 G298 (kcal/mol) = -10.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1366 ! Flux pairs: S(2407), C#CC(5272); H(8), CF3(45); H(8)+S(2407)(+M)=CF3(45)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 -8.519e-01 -1.516e-01 1.506e-02 / CHEB/ 2.884e+00 9.522e-01 9.909e-02 -3.997e-02 / CHEB/ -2.111e-03 3.001e-02 9.052e-02 1.636e-02 / CHEB/ -9.100e-02 -1.198e-01 -1.536e-02 1.652e-02 / CHEB/ -1.606e-03 -3.685e-02 -2.755e-02 -3.868e-03 / CHEB/ 2.252e-02 1.240e-02 -4.085e-03 -5.829e-03 / | |||||||||||||||||||
| 24208. | ![]() |
⇔ | + ![]() |
PDepNetwork #1686 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 112.80
S298 (cal/mol*K) = 34.23 G298 (kcal/mol) = 102.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH2(S)(25); C#CC(5272), C2H2(23); C#CC(5272)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.247e+01 1.330e+00 -2.526e-01 -2.054e-02 / CHEB/ 3.552e+01 5.012e-01 1.391e-01 -2.542e-02 / CHEB/ -4.321e-01 1.184e-01 6.701e-02 1.568e-02 / CHEB/ -2.412e-01 9.574e-03 1.645e-02 1.210e-02 / CHEB/ -1.029e-01 -1.079e-02 -1.314e-03 3.744e-03 / CHEB/ -3.441e-02 -8.448e-03 -3.933e-03 -2.466e-04 / | |||||||||||||||||||
| 24209. | ![]() |
⇔ | + ![]() |
PDepNetwork #1686 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 38.35 G298 (kcal/mol) = 115.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH3(19); C#CC(5272), C2H(22); C#CC(5272)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.569e+01 1.709e+00 -1.600e-01 -5.411e-02 / CHEB/ 3.942e+01 2.376e-01 1.194e-01 2.934e-02 / CHEB/ -5.105e-01 3.817e-02 2.776e-02 1.548e-02 / CHEB/ -2.497e-01 -1.851e-03 1.483e-03 3.138e-03 / CHEB/ -9.858e-02 -5.465e-03 -2.869e-03 -7.279e-04 / CHEB/ -3.092e-02 -2.826e-03 -1.900e-03 -9.707e-04 / | |||||||||||||||||||
| 24298. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1736 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1736 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.251e+01 -2.294e-02 -1.576e-02 -8.556e-03 / CHEB/ 2.051e+01 1.663e-02 1.134e-02 6.078e-03 / CHEB/ 2.444e-01 8.933e-04 6.572e-04 3.971e-04 / CHEB/ 3.548e-02 5.696e-04 3.948e-04 2.176e-04 / CHEB/ -6.921e-03 3.281e-04 2.279e-04 1.262e-04 / CHEB/ -1.396e-02 1.932e-04 1.342e-04 7.429e-05 / DUPLICATE | |||||||||||||||||||
| 24341. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1735 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1735 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.236e+01 -2.257e-02 -1.550e-02 -8.420e-03 / CHEB/ 2.038e+01 1.647e-02 1.123e-02 6.024e-03 / CHEB/ 2.427e-01 8.091e-04 5.987e-04 3.647e-04 / CHEB/ 3.468e-02 5.048e-04 3.501e-04 1.933e-04 / CHEB/ -7.998e-03 3.010e-04 2.091e-04 1.158e-04 / CHEB/ -1.531e-02 1.879e-04 1.305e-04 7.221e-05 / DUPLICATE | |||||||||||||||||||
| 24382. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1734 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1734 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.212e+01 -2.414e-02 -1.658e-02 -8.994e-03 / CHEB/ 2.132e+01 1.669e-02 1.137e-02 6.083e-03 / CHEB/ 2.371e-01 1.163e-03 8.424e-04 4.978e-04 / CHEB/ 2.240e-02 8.963e-04 6.197e-04 3.403e-04 / CHEB/ -1.962e-02 5.628e-04 3.902e-04 2.152e-04 / CHEB/ -2.367e-02 3.312e-04 2.299e-04 1.271e-04 / DUPLICATE | |||||||||||||||||||
| 24421. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1733 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1733 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 -2.457e-02 -1.687e-02 -9.150e-03 / CHEB/ 2.108e+01 1.646e-02 1.121e-02 5.992e-03 / CHEB/ 2.469e-01 8.422e-04 6.215e-04 3.771e-04 / CHEB/ 3.845e-02 6.723e-04 4.645e-04 2.547e-04 / CHEB/ -5.947e-03 4.324e-04 2.997e-04 1.652e-04 / CHEB/ -1.418e-02 2.730e-04 1.893e-04 1.044e-04 / DUPLICATE | |||||||||||||||||||
| 24489. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1704 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 160.19
S298 (cal/mol*K) = 0.34 G298 (kcal/mol) = 160.09 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1704 ! Flux pairs: S(1538), S(200); CH2O(20), O(9); CH2O(20)+S(1538)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.424e+01 -1.507e-03 -1.048e-03 -5.802e-04 / CHEB/ 5.350e+01 -1.431e-03 -9.945e-04 -5.508e-04 / CHEB/ -5.505e-02 8.739e-04 6.071e-04 3.360e-04 / CHEB/ -9.967e-02 1.322e-03 9.178e-04 5.077e-04 / CHEB/ 2.852e-02 3.713e-04 2.576e-04 1.423e-04 / CHEB/ 4.297e-02 -3.307e-04 -2.296e-04 -1.269e-04 / | |||||||||||||||||||
| 24514. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1744 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1744 ! Flux pairs: C#CC(5272), C#CC(5272); O2(157), O2(4); O2(157)+C#CC(5272)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.854e+00 -7.256e-03 -5.025e-03 -2.767e-03 / CHEB/ 3.313e+00 4.878e-03 3.364e-03 1.839e-03 / CHEB/ 1.079e-01 -6.114e-04 -4.148e-04 -2.205e-04 / CHEB/ 2.675e-02 1.759e-04 1.199e-04 6.432e-05 / CHEB/ 6.986e-03 6.860e-05 4.772e-05 2.647e-05 / CHEB/ 1.939e-03 2.853e-05 1.984e-05 1.100e-05 / DUPLICATE | |||||||||||||||||||
| 24536. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1743 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1743 ! Flux pairs: C#CC(5272), C#CC(5272); O2(157), O2(4); O2(157)+C#CC(5272)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.353e+00 -1.539e-02 -1.061e-02 -5.796e-03 / CHEB/ 4.982e+00 1.078e-02 7.387e-03 3.992e-03 / CHEB/ -1.911e-01 -3.975e-04 -2.536e-04 -1.198e-04 / CHEB/ -5.109e-02 -2.449e-04 -1.693e-04 -9.285e-05 / CHEB/ -1.785e-02 -8.038e-05 -5.552e-05 -3.043e-05 / CHEB/ -9.205e-03 2.189e-05 1.500e-05 8.111e-06 / DUPLICATE | |||||||||||||||||||
| 24747. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1794 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1794 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.481e+00 -4.053e-03 -2.815e-03 -1.557e-03 / CHEB/ 4.186e+00 2.506e-03 1.737e-03 9.582e-04 / CHEB/ 9.453e-02 -2.095e-04 -1.438e-04 -7.796e-05 / CHEB/ -6.251e-03 3.085e-04 2.137e-04 1.177e-04 / CHEB/ -1.775e-02 1.145e-04 7.978e-05 4.435e-05 / CHEB/ -1.148e-02 4.070e-05 2.831e-05 1.570e-05 / DUPLICATE | |||||||||||||||||||
| 24790. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1793 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1793 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.948e+00 -2.288e-02 -1.570e-02 -8.514e-03 / CHEB/ 2.503e+00 1.877e-02 1.280e-02 6.864e-03 / CHEB/ 1.778e-01 1.234e-03 9.002e-04 5.375e-04 / CHEB/ 2.629e-02 3.616e-04 2.535e-04 1.424e-04 / CHEB/ -2.266e-03 1.222e-05 1.025e-05 7.287e-06 / CHEB/ -5.188e-03 -5.629e-05 -3.847e-05 -2.072e-05 / DUPLICATE | |||||||||||||||||||
| 24836. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1792 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1792 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 -1.137e-02 -7.868e-03 -4.327e-03 / CHEB/ 3.116e+00 4.588e-03 3.157e-03 1.719e-03 / CHEB/ 1.382e-01 -5.270e-04 -3.584e-04 -1.913e-04 / CHEB/ 1.953e-02 5.341e-04 3.677e-04 2.004e-04 / CHEB/ -3.166e-04 2.545e-04 1.763e-04 9.716e-05 / CHEB/ -5.716e-04 9.573e-05 6.626e-05 3.645e-05 / DUPLICATE | |||||||||||||||||||
| 24837. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1792 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 73.62
S298 (cal/mol*K) = 3.62 G298 (kcal/mol) = 72.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1792 ! Flux pairs: S(5991), S(162); O2(157), C2H(22); O2(157)+S(5991)(+M)=C2H(22)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.093e+01 -4.176e-03 -2.901e-03 -1.606e-03 / CHEB/ 2.575e+01 -1.020e-03 -7.073e-04 -3.902e-04 / CHEB/ 5.262e-01 -6.765e-05 -4.682e-05 -2.575e-05 / CHEB/ 1.327e-01 3.510e-04 2.433e-04 1.342e-04 / CHEB/ 4.582e-02 2.058e-04 1.425e-04 7.851e-05 / CHEB/ 2.074e-02 6.132e-05 4.244e-05 2.334e-05 / | |||||||||||||||||||
| 24881. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1791 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1791 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.389e+00 -2.373e-02 -1.628e-02 -8.825e-03 / CHEB/ 2.206e+00 1.881e-02 1.281e-02 6.864e-03 / CHEB/ 1.911e-01 1.486e-03 1.073e-03 6.304e-04 / CHEB/ 3.232e-02 5.398e-04 3.765e-04 2.097e-04 / CHEB/ 2.172e-03 5.369e-05 3.950e-05 2.388e-05 / CHEB/ -1.387e-03 -7.197e-05 -4.895e-05 -2.613e-05 / DUPLICATE | |||||||||||||||||||
| 21487. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -33.01 G298 (kcal/mol) = -3.73 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(965), S(6010); O2(4), S(6010); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N- ! Sp-5R!H-4R!H_N-Sp-4R!H-2C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(965)=S(6010) 8.270000e+03 2.525 3.614 | |||||||||||||||||||
| 23804. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -5.31 G298 (kcal/mol) = -8.28 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(6010), S(6180); ! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(6010)=S(6180) 6.013036e+12 -0.372 16.645 | |||||||||||||||||||
| 25957. | ![]() |
⇔ | ![]() |
PDepNetwork #1804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07 G298 (kcal/mol) = -45.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), C#CC(5272); C3H4(6823)(+M)=C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 / CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.700e-03 / CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.302e-04 / CHEB/ -5.167e-02 1.991e-02 -3.315e-03 -2.022e-03 / CHEB/ -4.896e-02 2.248e-02 7.795e-04 -5.775e-04 / CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.457e-04 / | |||||||||||||||||||
| 25955. | ![]() |
⇔ | + ![]() |
PDepNetwork #1686 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 156.79
S298 (cal/mol*K) = 39.03 G298 (kcal/mol) = 145.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH2(S)(25); C#CC(5272), H2CC(24); C#CC(5272)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.041e+01 1.964e+00 -2.479e-02 -1.339e-02 / CHEB/ 4.886e+01 5.858e-03 3.971e-03 2.107e-03 / CHEB/ -5.356e-01 -1.137e-02 -7.646e-03 -4.004e-03 / CHEB/ -2.419e-01 -7.334e-03 -4.960e-03 -2.622e-03 / CHEB/ -9.197e-02 -2.987e-03 -2.001e-03 -1.040e-03 / CHEB/ -2.768e-02 -3.724e-04 -2.245e-04 -9.320e-05 / | |||||||||||||||||||
| 25956. | ![]() |
⇔ | + ![]() |
PDepNetwork #1804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.53
S298 (cal/mol*K) = 34.96 G298 (kcal/mol) = 100.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH2(S)(25); C3H4(6823), H2CC(24); C3H4(6823)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.258e+01 1.977e+00 -1.544e-02 -8.284e-03 / CHEB/ 3.524e+01 -4.377e-03 -3.088e-03 -1.753e-03 / CHEB/ 8.409e-02 -1.250e-02 -8.460e-03 -4.476e-03 / CHEB/ 1.262e-02 -6.879e-03 -4.662e-03 -2.474e-03 / CHEB/ -4.112e-02 -2.466e-03 -1.649e-03 -8.549e-04 / CHEB/ -4.846e-02 -6.458e-05 -1.587e-05 1.753e-05 / | |||||||||||||||||||
| 25983. | ![]() |
⇔ | + ![]() |
PDepNetwork #1804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 66.53
S298 (cal/mol*K) = 30.15 G298 (kcal/mol) = 57.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH2(S)(25); C3H4(6823), C2H2(23); C3H4(6823)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.592e+01 1.333e+00 -2.569e-01 -2.612e-02 / CHEB/ 2.147e+01 4.944e-01 1.339e-01 -2.981e-02 / CHEB/ -3.379e-02 1.014e-01 5.860e-02 1.282e-02 / CHEB/ -9.670e-02 -4.029e-03 9.041e-03 9.672e-03 / CHEB/ -1.016e-01 -1.721e-02 -5.273e-03 2.177e-03 / CHEB/ -7.558e-02 -9.668e-03 -4.914e-03 -7.863e-04 / | |||||||||||||||||||
| 25984. | ![]() |
⇔ | + ![]() |
PDepNetwork #1804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 80.28
S298 (cal/mol*K) = 34.28 G298 (kcal/mol) = 70.07 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH3(19); C3H4(6823), C2H(22); C3H4(6823)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.893e+01 1.700e+00 -1.670e-01 -5.851e-02 / CHEB/ 2.530e+01 2.217e-01 1.087e-01 2.369e-02 / CHEB/ -1.322e-01 2.347e-02 1.819e-02 1.074e-02 / CHEB/ -1.119e-01 -1.117e-02 -4.651e-03 5.487e-05 / CHEB/ -1.003e-01 -9.308e-03 -5.436e-03 -2.050e-03 / CHEB/ -7.383e-02 -3.270e-03 -2.196e-03 -1.120e-03 / | |||||||||||||||||||
| 26176. | ![]() |
⇔ | + ![]() |
PDepNetwork #1811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = 31.00 G298 (kcal/mol) = -2.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1811 ! Flux pairs: S(2612), CF2(43); S(2612), CF3CCH(84); S(2612)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.306e+00 1.411e+00 -1.735e-01 -4.274e-03 / CHEB/ 1.765e+00 7.138e-01 1.702e-01 -1.932e-02 / CHEB/ -4.482e-01 -5.945e-02 3.700e-02 2.734e-02 / CHEB/ -2.001e-01 -8.126e-02 -3.242e-02 1.243e-03 / CHEB/ -7.601e-02 -7.292e-03 -1.348e-02 -7.556e-03 / CHEB/ -7.723e-03 1.263e-02 3.538e-03 -1.829e-03 / | |||||||||||||||||||
| 11101. | + ![]() |
⇔ | + ![]() |
PDepNetwork #828 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 151.93
S298 (cal/mol*K) = 3.17 G298 (kcal/mol) = 150.99 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #828 ! Flux pairs: CF3CCH(84), S(2612); CF2O(49), O(9); CF2O(49)+CF3CCH(84)(+M)=O(9)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.951e+01 -8.095e-03 -5.603e-03 -3.082e-03 / CHEB/ 4.884e+01 7.402e-03 5.118e-03 2.811e-03 / CHEB/ -2.400e-01 2.111e-03 1.463e-03 8.061e-04 / CHEB/ -7.817e-02 -1.392e-03 -9.575e-04 -5.210e-04 / CHEB/ -4.638e-02 -1.559e-04 -1.100e-04 -6.248e-05 / CHEB/ -1.801e-02 2.718e-05 1.757e-05 8.516e-06 / | |||||||||||||||||||
| 15583. | ![]() |
⇔ | ![]() |
PDepNetwork #889 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -8.87 G298 (kcal/mol) = -2.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), S(2612); S(2617)(+M)=S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.344e+00 2.947e+00 -2.360e-01 -3.525e-02 / CHEB/ 3.436e+00 9.236e-01 1.361e-01 2.315e-04 / CHEB/ -5.665e-01 5.941e-02 1.917e-02 -9.821e-04 / CHEB/ -1.227e-01 -4.924e-02 -1.205e-04 -4.152e-04 / CHEB/ -8.704e-02 1.310e-03 6.662e-03 2.020e-03 / CHEB/ -5.992e-02 1.567e-02 8.848e-03 2.681e-03 / | |||||||||||||||||||
| 26125. | ![]() |
⇔ | ![]() |
PDepNetwork #1811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.62
S298 (cal/mol*K) = -8.61 G298 (kcal/mol) = -36.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1811 ! Flux pairs: S(2612), S(1931); S(2612)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.643e+00 2.836e+00 -1.215e-01 1.021e-02 / CHEB/ -1.891e+00 9.868e-01 5.385e-03 -2.384e-02 / CHEB/ -8.600e-01 2.369e-01 7.758e-02 -8.074e-03 / CHEB/ -2.396e-01 -4.456e-02 3.208e-02 1.035e-02 / CHEB/ -5.795e-02 -5.288e-02 -5.200e-03 5.964e-03 / CHEB/ 1.427e-03 -9.729e-03 -8.504e-03 -7.708e-04 / | |||||||||||||||||||
| 26065. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = 1.94 G298 (kcal/mol) = -24.03 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(787)=CH2CO(28)+S(965) 2.778420e+03 2.980 4.642 | |||||||||||||||||||
| 26214. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1441 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1441 ! Flux pairs: S(161), S(200); S(2951), S(2951); S(2951)+S(161)(+M)=S(2951)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.382e+00 -7.184e-01 -2.536e-01 -1.656e-02 / CHEB/ 1.859e+01 5.522e-01 1.228e-01 -3.908e-02 / CHEB/ -1.245e-01 7.123e-02 7.204e-02 2.365e-02 / CHEB/ -3.822e-02 5.906e-02 2.665e-02 9.813e-03 / CHEB/ -1.304e-02 3.267e-02 1.400e-02 3.258e-03 / CHEB/ -2.343e-02 -1.230e-02 3.917e-04 4.081e-03 / | |||||||||||||||||||
| 26296. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = 1.79 G298 (kcal/mol) = -32.21 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+C2H2O(215)=HBR(92)+HCCO(21) 4.581440e+18 -1.613 16.283 | |||||||||||||||||||
| 16237. | ![]() |
⇔ | + ![]() |
PDepNetwork #669 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 27.41
S298 (cal/mol*K) = 35.44 G298 (kcal/mol) = 16.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), HBR(92); S(1838), S(4579); S(1838)(+M)=HBR(92)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.544e+01 -9.935e-01 -3.200e-01 -3.440e-02 / CHEB/ 2.435e+01 1.838e+00 1.396e-02 -2.200e-02 / CHEB/ -2.507e-02 5.852e-01 5.353e-02 -1.605e-02 / CHEB/ -5.222e-01 4.029e-02 2.963e-02 1.146e-02 / CHEB/ -3.500e-01 -3.792e-02 3.833e-03 9.214e-03 / CHEB/ -9.719e-02 -2.007e-02 -8.454e-03 -3.588e-03 / | |||||||||||||||||||
| 18509. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1294 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -1.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1294 ! Flux pairs: S(2407), S(4579); CO2(16), CO2(16); CO2(16)+S(2407)(+M)=CO2(16)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.055e+01 -1.488e+00 -1.173e-01 1.039e-02 / CHEB/ 2.526e+01 7.588e-01 -1.198e-01 -1.196e-02 / CHEB/ 1.221e-01 3.394e-01 1.965e-02 -3.004e-02 / CHEB/ -9.035e-02 9.618e-02 5.625e-02 -1.414e-02 / CHEB/ -8.181e-03 3.500e-02 3.017e-02 2.769e-03 / CHEB/ 1.947e-02 3.112e-02 8.603e-03 4.760e-03 / DUPLICATE | |||||||||||||||||||
| 18938. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1293 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -1.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1293 ! Flux pairs: S(2407), S(4579); CO2(16), CO2(16); CO2(16)+S(2407)(+M)=CO2(16)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.047e+01 -9.889e-01 -2.175e-01 1.464e-02 / CHEB/ 3.234e+01 8.147e-01 4.489e-02 -6.789e-02 / CHEB/ 3.203e-01 1.172e-01 1.002e-01 2.776e-03 / CHEB/ -6.885e-02 -3.378e-02 2.228e-02 2.376e-02 / CHEB/ -6.483e-02 -2.325e-02 -5.392e-03 8.858e-03 / CHEB/ -1.554e-02 9.329e-03 -8.263e-05 -1.773e-03 / DUPLICATE | |||||||||||||||||||
| 20289. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1366 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -1.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1366 ! Flux pairs: S(2407), S(4579); H(8), H(8); H(8)+S(2407)(+M)=H(8)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.782e+00 -8.182e-01 -1.537e-01 1.401e-02 / CHEB/ 3.267e+00 9.351e-01 1.101e-01 -3.910e-02 / CHEB/ 9.230e-02 8.043e-03 8.525e-02 1.923e-02 / CHEB/ -4.933e-02 -1.202e-01 -2.113e-02 1.486e-02 / CHEB/ 1.576e-02 -3.136e-02 -2.699e-02 -5.487e-03 / CHEB/ 2.772e-02 1.447e-02 -2.200e-03 -5.634e-03 / | |||||||||||||||||||
| 26309. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1813 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.49
S298 (cal/mol*K) = -1.07 G298 (kcal/mol) = 98.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1813 ! Flux pairs: HCCO(21), S(129); HBR(92), O(9); HBR(92)+HCCO(21)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.250e+01 -1.455e-04 -1.013e-04 -5.623e-05 / CHEB/ 3.274e+01 3.447e-05 2.399e-05 1.332e-05 / CHEB/ 2.819e-01 -3.654e-05 -2.543e-05 -1.412e-05 / CHEB/ 8.774e-02 -2.443e-05 -1.700e-05 -9.439e-06 / CHEB/ 2.102e-02 -7.314e-06 -5.090e-06 -2.825e-06 / CHEB/ 1.107e-03 3.061e-07 2.136e-07 1.191e-07 / | |||||||||||||||||||
| 27558. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -109.97
S298 (cal/mol*K) = -8.09 G298 (kcal/mol) = -107.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R CHO2(230)+S(164)=CO2(16)+S(140) 1.545560e+07 1.757 0.000 | |||||||||||||||||||
| 27650. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.47
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = -6.15 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2CHO(35), CH3CHO(36); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+CH2CHO(35)=BR(90)+CH3CHO(36) 3.499860e+16 -1.577 0.000 | |||||||||||||||||||
| 27651. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.96
S298 (cal/mol*K) = 6.49 G298 (kcal/mol) = 0.02 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH3CO(34); BR(90), HBR(92); ! Matched reaction 3200 Br-2 + C2H4O <=> BrH-2 + C2H3O in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br_Ext-1C-R_N-5R!H->C] ! family: H_Abstraction ! Ea raised from 3.0 to 6.4 kJ/mol to match endothermicity of reaction. BR(90)+CH3CHO(36)=HBR(92)+CH3CO(34) 7.830000e+12 0.000 1.530 | |||||||||||||||||||
| 22548. | + ![]() |
⇔ | ![]() |
PDepNetwork #1538 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56 G298 (kcal/mol) = -18.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(5883); S(4420), S(5883); O2(4)+S(4420)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 7.943e-01 -1.513e-01 2.490e-02 / CHEB/ -4.129e-01 8.495e-01 -2.150e-04 -3.960e-02 / CHEB/ -4.001e-01 2.602e-01 8.163e-02 -1.504e-02 / CHEB/ -2.140e-01 5.481e-02 3.672e-02 8.959e-03 / CHEB/ -1.202e-01 1.793e-02 5.309e-03 6.996e-03 / CHEB/ -6.770e-02 3.846e-03 2.448e-03 1.925e-03 / DUPLICATE | |||||||||||||||||||
| 22580. | + ![]() |
⇔ | ![]() |
PDepNetwork #1537 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56 G298 (kcal/mol) = -18.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(5883); S(4420), S(5883); O2(4)+S(4420)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 6.891e-01 -8.826e-02 -8.179e-04 / CHEB/ -4.462e-01 9.106e-01 -4.456e-02 -1.571e-02 / CHEB/ -4.394e-01 3.230e-01 5.070e-02 -8.629e-03 / CHEB/ -2.161e-01 5.500e-02 4.048e-02 5.539e-03 / CHEB/ -1.108e-01 2.125e-03 1.314e-02 5.938e-03 / CHEB/ -6.322e-02 -2.391e-03 4.422e-03 2.098e-03 / DUPLICATE | |||||||||||||||||||
| 3759. | ![]() |
⇔ | + ![]() |
PDepNetwork #500 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 37.04 G298 (kcal/mol) = 115.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #500 ! Flux pairs: CHF3(42), F(37); CHF3(42), CHF2(82); CHF3(42)(+M)=F(37)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.748e+01 1.421e+00 -2.586e-01 -4.383e-02 / CHEB/ 3.985e+01 2.416e-01 9.390e-02 2.242e-03 / CHEB/ -4.092e-01 1.111e-01 4.682e-02 5.513e-03 / CHEB/ -1.906e-01 3.776e-02 1.795e-02 4.274e-03 / CHEB/ -8.540e-02 8.682e-03 5.151e-03 2.135e-03 / CHEB/ -3.797e-02 8.029e-04 9.319e-04 7.054e-04 / | |||||||||||||||||||
| 10541. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -17.37 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: CHF2(82), CHF3(42); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CHF2(82)+FCBr(2948)=CHF3(42)+CH2Br(969) 8.676880e-02 4.024 32.294 | |||||||||||||||||||
| 11208. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -7.02 G298 (kcal/mol) = -98.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CHF2(82)=CF2O(49)+CHF3(42) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 12147. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 13.23 G298 (kcal/mol) = -13.51 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: CHF3(42), CHF2(82); H(8), HF(38); ! Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in ! F_Abstraction/training ! This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] ! family: F_Abstraction H(8)+CHF3(42)=HF(38)+CHF2(82) 2.377800e-06 5.814 31.281 | |||||||||||||||||||
| 14963. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -14.92 G298 (kcal/mol) = -52.78 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CHF3(42)+S(1362) 5.748540e+15 -0.546 0.572 | |||||||||||||||||||
| 18758. | ![]() |
⇔ | + ![]() |
PDepNetwork #910 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 96.04
S298 (cal/mol*K) = 45.17 G298 (kcal/mol) = 82.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #910 ! Flux pairs: S(1362), CHF2(82); S(1362), S(129); S(1362)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.635e+01 1.044e+00 -3.016e-01 -1.391e-02 / CHEB/ 3.194e+01 6.120e-01 9.242e-02 -5.325e-02 / CHEB/ -4.680e-01 1.822e-01 8.426e-02 6.060e-03 / CHEB/ -3.914e-01 2.577e-02 3.699e-02 1.843e-02 / CHEB/ -2.398e-01 -2.081e-02 -2.593e-04 7.270e-03 / CHEB/ -1.074e-01 -2.314e-02 -1.218e-02 -1.559e-03 / | |||||||||||||||||||
| 26001. | ![]() |
⇔ | + ![]() |
PDepNetwork #1472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 49.64
S298 (cal/mol*K) = 36.25 G298 (kcal/mol) = 38.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1472 ! Flux pairs: S(4420), CHF2(82); S(4420), C2H2(23); S(4420)(+M)=CHF2(82)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.005e+01 -5.989e-01 -2.092e-01 2.201e-02 / CHEB/ 1.864e+01 1.307e+00 1.920e-02 -3.062e-02 / CHEB/ -5.428e-01 3.558e-01 2.608e-02 8.928e-03 / CHEB/ -3.328e-01 7.396e-02 -1.634e-02 1.995e-03 / CHEB/ -1.254e-01 2.771e-02 -6.283e-03 -7.472e-03 / CHEB/ -3.342e-02 1.227e-02 9.088e-03 -4.151e-03 / | |||||||||||||||||||
| 29638. | + ![]() |
⇔ | ![]() |
PDepNetwork #888 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -23.77 G298 (kcal/mol) = -57.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #888 ! Flux pairs: H(8), CHF2(82); CF2(43), CHF2(82); H(8)+CF2(43)(+M)=CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.391e+00 4.205e-03 6.267e-04 -3.468e-04 / CHEB/ 2.320e+00 8.164e-03 1.230e-03 -6.709e-04 / CHEB/ -4.338e-02 7.469e-03 1.159e-03 -6.064e-04 / CHEB/ -1.987e-02 6.426e-03 1.042e-03 -5.107e-04 / CHEB/ -1.145e-02 5.169e-03 8.840e-04 -3.988e-04 / CHEB/ -7.230e-03 3.830e-03 6.926e-04 -2.854e-04 / | |||||||||||||||||||
| 31693. | + ![]() |
⇔ | + ![]() |
PDepNetwork #665 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.08 G298 (kcal/mol) = -14.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CHF2(82); HO2(13), O2(4); HO2(13)+CF2(43)(+M)=O2(4)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+00 -1.362e-02 -9.386e-03 -5.128e-03 / CHEB/ 7.720e+00 1.349e-02 9.269e-03 5.038e-03 / CHEB/ 4.468e-01 1.964e-04 1.606e-04 1.110e-04 / CHEB/ 1.223e-01 -6.786e-04 -4.672e-04 -2.547e-04 / CHEB/ 3.425e-02 -4.196e-04 -2.916e-04 -1.615e-04 / CHEB/ 8.971e-03 -1.218e-04 -8.550e-05 -4.816e-05 / | |||||||||||||||||||
| 29802. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2003 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -4.40 G298 (kcal/mol) = -76.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2003 ! Flux pairs: CHF2(82), CF2O(49); O2(4), OH(2); O2(4)+CHF2(82)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.491e+00 -6.773e-01 -1.635e-01 -7.088e-03 / CHEB/ 9.903e-01 7.289e-01 1.258e-01 -1.673e-02 / CHEB/ 2.051e-01 2.081e-02 5.639e-02 1.894e-02 / CHEB/ 4.933e-02 -5.871e-02 -7.707e-03 7.165e-03 / CHEB/ 2.014e-02 -2.475e-02 -1.298e-02 -2.022e-03 / CHEB/ 9.966e-03 -2.874e-03 -5.113e-03 -2.609e-03 / | |||||||||||||||||||
| 29874. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = 4.92 G298 (kcal/mol) = -49.27 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2O(20), HCO(17); ! Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] ! family: H_Abstraction F(37)+CH2O(20)=HF(38)+HCO(17) 6.000000e+13 0.000 2.000 | |||||||||||||||||||
| 30179. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2001 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.60
S298 (cal/mol*K) = 9.72 G298 (kcal/mol) = 19.70 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2001 ! Flux pairs: 2-BTP(1), S(140); CHF2(82), CF2(43); CHF2(82)+2-BTP(1)(+M)=CF2(43)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.022e+01 -2.879e-01 -1.427e-01 -3.644e-02 / CHEB/ 1.916e+01 3.694e-01 1.714e-01 3.305e-02 / CHEB/ 3.851e-01 -5.770e-02 -1.035e-02 1.335e-02 / CHEB/ 1.193e-01 -3.745e-02 -2.427e-02 -9.970e-03 / CHEB/ 5.521e-02 3.881e-03 -1.035e-03 -3.674e-03 / CHEB/ 2.547e-02 9.262e-03 5.682e-03 2.246e-03 / | |||||||||||||||||||
| 30180. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2001 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2001 ! Flux pairs: 2-BTP(1), S(164); CHF2(82), CHF2(82); CHF2(82)+2-BTP(1)(+M)=CHF2(82)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.163e+01 -2.482e-01 -1.291e-01 -3.778e-02 / CHEB/ 2.026e+01 3.223e-01 1.587e-01 3.802e-02 / CHEB/ 4.395e-01 -5.612e-02 -1.488e-02 8.665e-03 / CHEB/ 1.198e-01 -3.068e-02 -2.096e-02 -9.937e-03 / CHEB/ 4.980e-02 4.756e-03 4.192e-04 -2.293e-03 / CHEB/ 2.107e-02 7.809e-03 5.082e-03 2.362e-03 / | |||||||||||||||||||
| 13309. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.58
S298 (cal/mol*K) = -52.52 G298 (kcal/mol) = -70.93 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: CH2Br(969), S(3734); S(814), S(3734); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R ! Ea raised from -1.1 to 0.0 kJ/mol. CH2Br(969)+S(814)=S(3734) 9.139920e+14 -0.109 0.000 | |||||||||||||||||||
| 30350. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = 1.87 G298 (kcal/mol) = -36.44 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(787), S(965); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(787)=H2O(5)+S(965) 3.079500e+22 -2.482 11.092 | |||||||||||||||||||
| 5579. | + ![]() |
⇔ | ![]() |
PDepNetwork #398 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.64
S298 (cal/mol*K) = -32.94 G298 (kcal/mol) = -23.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #398 ! Flux pairs: O2(4), S(257); C2H5(32), S(257); O2(4)+C2H5(32)(+M)=S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.106e+01 8.190e-01 -1.688e-01 1.442e-02 / CHEB/ -7.422e-01 6.869e-01 1.036e-02 -3.416e-02 / CHEB/ -5.131e-01 2.461e-01 3.796e-02 -9.175e-03 / CHEB/ -1.558e-01 4.268e-02 2.094e-02 1.716e-03 / CHEB/ -2.601e-02 -1.378e-02 5.115e-03 2.245e-03 / CHEB/ 7.662e-03 -1.283e-02 -1.129e-03 6.085e-04 / | |||||||||||||||||||
| 9847. | + ![]() |
⇔ | + ![]() |
PDepNetwork #353 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 182.07
S298 (cal/mol*K) = 1.96 G298 (kcal/mol) = 181.49 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #353 ! Flux pairs: CH3CHO(36), S(257); CH2CO(28), C2H(22); CH2CO(28)+CH3CHO(36)(+M)=C2H(22)+S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.540e+01 -1.147e-04 -7.980e-05 -4.430e-05 / CHEB/ 6.006e+01 -1.858e-04 -1.293e-04 -7.178e-05 / CHEB/ 4.757e-01 -1.095e-04 -7.623e-05 -4.231e-05 / CHEB/ 1.718e-01 -5.209e-05 -3.625e-05 -2.012e-05 / CHEB/ 6.065e-02 -2.560e-05 -1.781e-05 -9.882e-06 / CHEB/ 2.137e-02 -1.532e-05 -1.066e-05 -5.915e-06 / | |||||||||||||||||||
| 10067. | + ![]() |
⇔ | ![]() |
PDepNetwork #65 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -33.02 G298 (kcal/mol) = -10.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #65 ! Flux pairs: HO2(13), S(257); C2H4(30), S(257); HO2(13)+C2H4(30)(+M)=S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.634e+00 5.215e-01 -5.996e-02 -4.603e-03 / CHEB/ 3.250e+00 7.913e-01 -6.186e-02 -1.247e-02 / CHEB/ -1.829e-01 3.696e-01 3.916e-03 -7.325e-03 / CHEB/ -7.976e-02 9.821e-02 1.787e-02 -1.966e-05 / CHEB/ 2.819e-06 -1.027e-03 8.049e-03 1.818e-03 / CHEB/ 2.343e-02 -1.615e-02 8.582e-04 5.390e-04 / | |||||||||||||||||||
| 30541. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -2.61 G298 (kcal/mol) = -7.00 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: S(125), S(129); CHF2(82), CHF3(42); ! Estimated from node ! Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C CHF2(82)+S(125)=CHF3(42)+S(129) 5.729900e+00 3.761 39.821 | |||||||||||||||||||
| 30552. | ![]() |
⇔ | + ![]() |
PDepNetwork #2048 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = 33.08 G298 (kcal/mol) = 100.57 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2048 ! Flux pairs: S(257), CH2(S)(25); S(257), CH3O2(428); S(257)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.327e+01 1.999e+00 -5.613e-04 -3.114e-04 / CHEB/ 4.109e+01 -5.071e-04 -3.525e-04 -1.953e-04 / CHEB/ 1.921e-01 -1.967e-04 -1.366e-04 -7.557e-05 / CHEB/ 8.525e-02 -1.860e-04 -1.292e-04 -7.153e-05 / CHEB/ 5.880e-02 -1.601e-04 -1.112e-04 -6.157e-05 / CHEB/ 2.666e-02 -9.433e-05 -6.552e-05 -3.625e-05 / | |||||||||||||||||||
| 30555. | ![]() |
⇔ | + ![]() |
PDepNetwork #2048 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.83
S298 (cal/mol*K) = 32.89 G298 (kcal/mol) = -35.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2048 ! Flux pairs: S(257), OH(2); S(257), CH3CHO(36); S(257)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.072e+00 1.360e+00 -2.397e-01 -2.197e-02 / CHEB/ 1.250e+01 3.942e-01 1.242e-01 -9.654e-03 / CHEB/ -2.355e-01 1.443e-01 4.889e-02 2.273e-03 / CHEB/ -5.331e-02 6.647e-03 8.818e-03 5.252e-03 / CHEB/ 1.861e-02 -1.918e-02 -3.514e-03 1.954e-03 / CHEB/ 2.331e-02 -9.298e-03 -3.431e-03 -2.853e-04 / | |||||||||||||||||||
| 30876. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2077 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.207e+00 -1.453e-02 -1.001e-02 -5.461e-03 / CHEB/ 4.774e+00 1.354e-02 9.280e-03 5.020e-03 / CHEB/ -9.617e-02 -2.375e-03 -1.603e-03 -8.444e-04 / CHEB/ -3.414e-03 -5.036e-04 -3.545e-04 -2.003e-04 / CHEB/ -5.123e-03 5.444e-05 3.637e-05 1.879e-05 / CHEB/ -9.119e-03 9.046e-05 6.271e-05 3.458e-05 / DUPLICATE | |||||||||||||||||||
| 30914. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2076 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2076 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.416e+00 -1.020e-02 -7.058e-03 -3.882e-03 / CHEB/ 3.773e+00 6.534e-03 4.503e-03 2.459e-03 / CHEB/ 1.376e-01 -1.009e-03 -6.891e-04 -3.703e-04 / CHEB/ 3.505e-02 2.523e-04 1.723e-04 9.264e-05 / CHEB/ 6.279e-03 1.178e-04 8.201e-05 4.556e-05 / CHEB/ 6.744e-04 6.569e-05 4.542e-05 2.495e-05 / DUPLICATE | |||||||||||||||||||
| 31061. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2075 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2075 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -2.498e-01 -1.418e-01 -5.181e-02 / CHEB/ 1.313e+00 2.073e-01 1.115e-01 3.468e-02 / CHEB/ 1.199e-01 7.220e-02 4.217e-02 1.659e-02 / CHEB/ -6.904e-02 -2.675e-02 -8.974e-03 2.635e-03 / CHEB/ -3.327e-02 -6.756e-03 -4.582e-03 -2.197e-03 / CHEB/ -1.252e-02 5.795e-04 -1.152e-03 -1.792e-03 / DUPLICATE | |||||||||||||||||||
| 31477. | + ![]() |
⇔ | + ![]() |
PDepNetwork #335 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 63.37
S298 (cal/mol*K) = 2.62 G298 (kcal/mol) = 62.59 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #335 ! Flux pairs: CH2CO(28), CH3CO(34); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.522e+01 -1.342e+00 -9.812e-02 1.290e-02 / CHEB/ 2.095e+01 9.104e-01 -4.083e-02 -2.354e-02 / CHEB/ -1.155e-01 4.061e-01 4.679e-02 -1.813e-02 / CHEB/ -1.905e-01 6.876e-02 5.124e-02 1.120e-03 / CHEB/ -9.510e-02 -5.201e-02 1.853e-02 9.217e-03 / CHEB/ -1.488e-02 -5.051e-02 -4.935e-03 5.272e-03 / | |||||||||||||||||||
| 3188. | + ![]() |
⇔ | + ![]() |
PDepNetwork #454 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = 0.34 G298 (kcal/mol) = 88.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #454 ! Flux pairs: CF3(45), CF2O2(848); O2(4), F(37); O2(4)+CF3(45)(+M)=F(37)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.411e+01 -1.595e-03 -1.109e-03 -6.149e-04 / CHEB/ 2.847e+01 1.451e-03 1.008e-03 5.586e-04 / CHEB/ -1.425e-02 1.400e-04 9.762e-05 5.433e-05 / CHEB/ -8.921e-03 -8.463e-05 -5.879e-05 -3.254e-05 / CHEB/ -7.119e-03 -6.788e-05 -4.722e-05 -2.620e-05 / CHEB/ -4.190e-03 -2.076e-05 -1.446e-05 -8.043e-06 / | |||||||||||||||||||
| 4316. | ![]() |
⇔ | + ![]() |
PDepNetwork #512 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 129.41
S298 (cal/mol*K) = 36.83 G298 (kcal/mol) = 118.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #512 ! Flux pairs: CF3O2(820), F(37); CF3O2(820), CF2O2(848); CF3O2(820)(+M)=F(37)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.130e+01 1.998e+00 -1.113e-03 -6.171e-04 / CHEB/ 4.066e+01 1.448e-03 1.006e-03 5.576e-04 / CHEB/ -2.906e-01 1.421e-04 9.903e-05 5.511e-05 / CHEB/ -7.240e-02 -8.332e-05 -5.788e-05 -3.203e-05 / CHEB/ 6.784e-03 -6.797e-05 -4.729e-05 -2.623e-05 / CHEB/ 2.329e-02 -2.128e-05 -1.482e-05 -8.243e-06 / | |||||||||||||||||||
| 11505. | + ![]() |
⇔ | + ![]() |
PDepNetwork #885 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = 138.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), CF2O2(848); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+01 -2.303e-04 -1.603e-04 -8.897e-05 / CHEB/ 4.606e+01 -8.995e-05 -6.260e-05 -3.474e-05 / CHEB/ 3.634e-01 -3.387e-05 -2.357e-05 -1.308e-05 / CHEB/ 1.147e-01 -1.168e-05 -8.131e-06 -4.512e-06 / CHEB/ 3.981e-02 -3.931e-06 -2.735e-06 -1.518e-06 / CHEB/ 1.577e-02 -1.193e-06 -8.303e-07 -4.606e-07 / DUPLICATE | |||||||||||||||||||
| 11521. | + ![]() |
⇔ | + ![]() |
PDepNetwork #884 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = 138.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), CF2O2(848); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.578e+01 -4.932e-04 -3.432e-04 -1.905e-04 / CHEB/ 4.619e+01 -1.923e-04 -1.338e-04 -7.422e-05 / CHEB/ 3.179e-01 2.982e-06 2.085e-06 1.166e-06 / CHEB/ 9.727e-02 1.448e-05 1.008e-05 5.593e-06 / CHEB/ 2.730e-02 1.300e-05 9.045e-06 5.018e-06 / CHEB/ 8.654e-03 7.727e-06 5.376e-06 2.982e-06 / DUPLICATE | |||||||||||||||||||
| 11537. | + ![]() |
⇔ | + ![]() |
PDepNetwork #876 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 221.94
S298 (cal/mol*K) = 7.22 G298 (kcal/mol) = 219.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #876 ! Flux pairs: CF2O(49), CF2O2(848); CH2O(20), CH2(T)(18); CF2O(49)+CH2O(20)(+M)=CF2O2(848)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.988e+01 -3.213e-06 -2.236e-06 -1.242e-06 / CHEB/ 7.352e+01 -5.525e-06 -3.846e-06 -2.136e-06 / CHEB/ 5.166e-01 -3.842e-06 -2.674e-06 -1.485e-06 / CHEB/ 1.196e-01 -2.244e-06 -1.562e-06 -8.675e-07 / CHEB/ 1.763e-02 -1.099e-06 -7.649e-07 -4.247e-07 / CHEB/ -3.914e-03 -4.275e-07 -2.975e-07 -1.652e-07 / | |||||||||||||||||||
| 12517. | + ![]() |
⇔ | + ![]() |
PDepNetwork #969 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 201.26
S298 (cal/mol*K) = 8.54 G298 (kcal/mol) = 198.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #969 ! Flux pairs: CF2O(49), CF2O2(848); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.051e+01 -6.126e-04 -4.263e-04 -2.365e-04 / CHEB/ 6.594e+01 4.096e-04 2.849e-04 1.581e-04 / CHEB/ 7.217e-03 1.058e-04 7.365e-05 4.087e-05 / CHEB/ -8.035e-03 -5.189e-06 -3.597e-06 -1.984e-06 / CHEB/ -2.947e-03 -7.322e-06 -5.092e-06 -2.823e-06 / CHEB/ -6.700e-04 -2.176e-06 -1.515e-06 -8.413e-07 / | |||||||||||||||||||
| 13276. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.79
S298 (cal/mol*K) = -1.63 G298 (kcal/mol) = -20.30 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: CF2O2(848), CF3O2(820); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CF2O2(848)+FCBr(2948)=CF3O2(820)+CH2Br(969) 8.676880e-02 4.024 31.060 | |||||||||||||||||||
| 13280. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -6.81 G298 (kcal/mol) = -101.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF2O2(848), CF3O2(820); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CF2O2(848)=CF2O(49)+CF3O2(820) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 16709. | + ![]() |
⇔ | + ![]() |
PDepNetwork #940 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 108.22
S298 (cal/mol*K) = 2.07 G298 (kcal/mol) = 107.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #940 ! Flux pairs: CF2O(49), CF2O2(848); HO2(13), OH(2); HO2(13)+CF2O(49)(+M)=OH(2)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.399e+01 -2.099e-04 -1.461e-04 -8.109e-05 / CHEB/ 3.585e+01 -1.669e-04 -1.162e-04 -6.445e-05 / CHEB/ 2.640e-01 -1.098e-04 -7.639e-05 -4.238e-05 / CHEB/ 7.460e-02 -9.603e-05 -6.681e-05 -3.707e-05 / CHEB/ 2.089e-02 -7.403e-05 -5.150e-05 -2.857e-05 / CHEB/ 5.223e-03 -4.719e-05 -3.283e-05 -1.821e-05 / | |||||||||||||||||||
| 16816. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -14.70 G298 (kcal/mol) = -55.71 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CF2O2(848), CF3O2(820); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+S(140)=CF3O2(820)+S(1362) 5.748540e+15 -0.546 0.378 | |||||||||||||||||||
| 18834. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1372 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 170.03
S298 (cal/mol*K) = 8.97 G298 (kcal/mol) = 167.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1372 ! Flux pairs: CO2(16), CF2O2(848); CF2O(49), CO(15); CF2O(49)+CO2(16)(+M)=CO(15)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.094e+01 -3.601e-03 -2.502e-03 -1.385e-03 / CHEB/ 5.530e+01 1.641e-03 1.139e-03 6.291e-04 / CHEB/ 6.596e-02 2.524e-04 1.756e-04 9.737e-05 / CHEB/ 2.441e-02 6.256e-05 4.355e-05 2.418e-05 / CHEB/ 6.837e-05 1.754e-05 1.222e-05 6.798e-06 / CHEB/ -4.051e-03 8.659e-06 6.029e-06 3.350e-06 / | |||||||||||||||||||
| 31748. | ![]() |
⇔ | + ![]() |
PDepNetwork #2104 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 31.85 G298 (kcal/mol) = -12.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), O2(4); CF2O2(848), CF2(43); CF2O2(848)(+M)=O2(4)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.961e+00 1.928e+00 -3.932e-02 -1.407e-02 / CHEB/ 5.789e+00 -1.212e-01 -6.492e-02 -2.206e-02 / CHEB/ 7.254e-01 -6.848e-02 -3.317e-02 -8.470e-03 / CHEB/ 3.535e-03 -1.531e-02 -2.465e-03 3.524e-03 / CHEB/ -1.888e-01 1.722e-02 1.449e-02 8.499e-03 / CHEB/ -1.139e-01 2.685e-02 1.747e-02 7.440e-03 / | |||||||||||||||||||
| 31751. | ![]() |
⇔ | ![]() |
PDepNetwork #2104 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -9.20 G298 (kcal/mol) = -64.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), S(3215); CF2O2(848)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.163e+00 3.784e+00 -8.792e-02 -1.536e-02 / CHEB/ 1.247e+00 -3.715e-01 -1.426e-01 -1.833e-02 / CHEB/ 5.186e-02 -2.395e-01 -7.319e-02 4.699e-03 / CHEB/ 1.539e-03 -1.142e-01 -1.438e-02 1.853e-02 / CHEB/ 8.936e-03 -3.604e-02 1.377e-02 1.815e-02 / CHEB/ 3.368e-03 -2.074e-03 1.812e-02 1.063e-02 / | |||||||||||||||||||
| 31800. | ![]() |
⇔ | ![]() |
PDepNetwork #2104 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -3.69 G298 (kcal/mol) = -41.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), S(3152); CF2O2(848)(+M)=S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.768e+00 3.799e+00 -8.390e-02 -1.587e-02 / CHEB/ 1.715e+00 -3.451e-01 -1.359e-01 -1.958e-02 / CHEB/ -4.949e-05 -2.201e-01 -6.922e-02 3.147e-03 / CHEB/ -6.025e-02 -1.023e-01 -1.292e-02 1.711e-02 / CHEB/ -3.162e-02 -2.949e-02 1.402e-02 1.735e-02 / CHEB/ -4.111e-02 1.451e-03 1.822e-02 1.054e-02 / | |||||||||||||||||||
| 19012. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1382 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 67.32
S298 (cal/mol*K) = 9.20 G298 (kcal/mol) = 64.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1382 ! Flux pairs: S(3215), CF2O2(848); O2(4), O2(4); O2(4)+S(3215)(+M)=O2(4)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.556e+01 -1.175e-04 -8.180e-05 -4.541e-05 / CHEB/ 3.041e+01 -1.624e-04 -1.130e-04 -6.273e-05 / CHEB/ 2.949e-01 -8.323e-05 -5.792e-05 -3.215e-05 / CHEB/ 7.348e-02 -4.231e-05 -2.944e-05 -1.634e-05 / CHEB/ 1.712e-02 -1.994e-05 -1.388e-05 -7.700e-06 / CHEB/ 5.270e-03 -7.688e-06 -5.348e-06 -2.967e-06 / | |||||||||||||||||||
| 22558. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1538 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 81.89
S298 (cal/mol*K) = 8.58 G298 (kcal/mol) = 79.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1538 ! Flux pairs: S(4420), C2H3(29); O2(4), CF2O2(848); O2(4)+S(4420)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.938e+01 -4.897e-03 -3.399e-03 -1.878e-03 / CHEB/ 2.622e+01 3.036e-03 2.103e-03 1.159e-03 / CHEB/ -4.709e-02 -1.074e-03 -7.422e-04 -4.073e-04 / CHEB/ -3.938e-02 4.925e-04 3.408e-04 1.874e-04 / CHEB/ -2.148e-02 7.729e-04 5.365e-04 2.965e-04 / CHEB/ -1.071e-02 4.945e-04 3.432e-04 1.897e-04 / | |||||||||||||||||||
| 29628. | ![]() |
⇔ | + ![]() |
PDepNetwork #1986 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 111.83
S298 (cal/mol*K) = 47.14 G298 (kcal/mol) = 97.78 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1986 ! Flux pairs: S(5883), CF2O2(848); S(5883), C2H3(29); S(5883)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.149e+01 1.995e+00 -3.469e-03 -1.917e-03 / CHEB/ 3.500e+01 2.892e-03 2.003e-03 1.103e-03 / CHEB/ -1.843e-01 -1.105e-03 -7.637e-04 -4.192e-04 / CHEB/ -1.647e-01 5.052e-04 3.496e-04 1.923e-04 / CHEB/ -1.589e-01 8.196e-04 5.687e-04 3.142e-04 / CHEB/ -1.012e-01 5.428e-04 3.766e-04 2.080e-04 / | |||||||||||||||||||
| 29806. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2003 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.02
S298 (cal/mol*K) = -8.08 G298 (kcal/mol) = 70.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2003 ! Flux pairs: CHF2(82), CF2O2(848); O2(4), H(8); O2(4)+CHF2(82)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.587e+01 -3.681e-03 -2.557e-03 -1.414e-03 / CHEB/ 2.265e+01 3.245e-03 2.252e-03 1.244e-03 / CHEB/ 2.192e-01 2.948e-04 2.060e-04 1.151e-04 / CHEB/ 6.008e-02 -1.393e-04 -9.646e-05 -5.313e-05 / CHEB/ 1.408e-02 -1.354e-04 -9.412e-05 -5.214e-05 / CHEB/ 2.407e-03 -5.653e-05 -3.938e-05 -2.189e-05 / | |||||||||||||||||||
| 31747. | ![]() |
⇔ | + ![]() |
PDepNetwork #2104 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.63 G298 (kcal/mol) = -50.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), O(9); CF2O2(848), CF2O(49); CF2O2(848)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.501e+00 1.818e+00 -8.043e-02 -1.826e-02 / CHEB/ -6.796e-01 -2.910e-01 -1.172e-01 -1.814e-02 / CHEB/ -3.438e-01 -1.842e-01 -6.036e-02 9.118e-04 / CHEB/ -1.838e-01 -7.725e-02 -7.781e-03 1.507e-02 / CHEB/ -1.004e-01 -1.138e-02 1.789e-02 1.642e-02 / CHEB/ -5.475e-02 1.400e-02 2.116e-02 1.039e-02 / | |||||||||||||||||||
| 11407. | + ![]() |
⇔ | + ![]() |
PDepNetwork #849 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 193.76
S298 (cal/mol*K) = 3.19 G298 (kcal/mol) = 192.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #849 ! Flux pairs: CH2CO(28), C2H(22); CF2O(49), S(2391); CF2O(49)+CH2CO(28)(+M)=S(2391)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.962e+01 -1.427e-04 -9.930e-05 -5.512e-05 / CHEB/ 6.379e+01 -2.263e-04 -1.575e-04 -8.742e-05 / CHEB/ 4.689e-01 -1.303e-04 -9.066e-05 -5.031e-05 / CHEB/ 1.624e-01 -6.496e-05 -4.520e-05 -2.508e-05 / CHEB/ 5.711e-02 -3.654e-05 -2.542e-05 -1.410e-05 / CHEB/ 1.951e-02 -2.174e-05 -1.513e-05 -8.392e-06 / | |||||||||||||||||||
| 20652. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1430 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 5.07 G298 (kcal/mol) = 155.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1430 ! Flux pairs: CH3CHO(36), C2H3(29); CF2O(49), S(2391); CF2O(49)+CH3CHO(36)(+M)=S(2391)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.350e+01 -3.068e-04 -2.135e-04 -1.184e-04 / CHEB/ 5.097e+01 -2.560e-04 -1.781e-04 -9.873e-05 / CHEB/ -6.010e-02 1.000e-04 6.961e-05 3.863e-05 / CHEB/ -8.584e-02 2.598e-04 1.807e-04 1.002e-04 / CHEB/ -4.263e-02 1.876e-04 1.304e-04 7.230e-05 / CHEB/ -1.162e-02 2.274e-05 1.579e-05 8.735e-06 / | |||||||||||||||||||
| 29800. | + ![]() |
⇔ | ![]() |
PDepNetwork #2003 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.00
S298 (cal/mol*K) = -36.05 G298 (kcal/mol) = -29.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2003 ! Flux pairs: O2(4), S(2391); CHF2(82), S(2391); O2(4)+CHF2(82)(+M)=S(2391)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.150e+01 9.223e-01 -1.593e-01 5.473e-03 / CHEB/ -1.111e+00 7.420e-01 3.402e-02 -2.661e-02 / CHEB/ -5.010e-01 1.940e-01 5.862e-02 8.380e-04 / CHEB/ -1.880e-01 2.487e-02 1.926e-02 6.215e-03 / CHEB/ -4.766e-02 -1.241e-02 7.898e-04 2.395e-03 / CHEB/ 2.430e-03 -1.174e-02 -2.906e-03 -3.747e-05 / | |||||||||||||||||||
| 31692. | + ![]() |
⇔ | ![]() |
PDepNetwork #665 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -38.13 G298 (kcal/mol) = -44.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #665 ! Flux pairs: HO2(13), S(2391); CF2(43), S(2391); HO2(13)+CF2(43)(+M)=S(2391)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.053e+00 1.986e+00 -9.662e-03 -5.278e-03 / CHEB/ 7.112e+00 1.362e-02 9.360e-03 5.085e-03 / CHEB/ 2.725e-01 3.263e-04 2.504e-04 1.603e-04 / CHEB/ 1.026e-01 -6.535e-04 -4.494e-04 -2.445e-04 / CHEB/ 6.383e-02 -4.407e-04 -3.060e-04 -1.692e-04 / CHEB/ 4.219e-02 -1.414e-04 -9.911e-05 -5.567e-05 / | |||||||||||||||||||
| 31694. | + ![]() |
⇔ | + ![]() |
PDepNetwork #665 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = -10.16 G298 (kcal/mol) = 55.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CF2O2(848); HO2(13), H(8); HO2(13)+CF2(43)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.253e+01 -3.453e-03 -2.398e-03 -1.326e-03 / CHEB/ 1.863e+01 3.308e-03 2.296e-03 1.268e-03 / CHEB/ 6.579e-01 1.928e-04 1.353e-04 7.610e-05 / CHEB/ 2.103e-01 -1.741e-04 -1.208e-04 -6.664e-05 / CHEB/ 6.378e-02 -1.242e-04 -8.639e-05 -4.791e-05 / CHEB/ 1.949e-02 -3.824e-05 -2.667e-05 -1.486e-05 / | |||||||||||||||||||
| 31695. | + ![]() |
⇔ | + ![]() |
PDepNetwork #665 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48 G298 (kcal/mol) = -91.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CF2O(49); HO2(13), OH(2); HO2(13)+CF2(43)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.386e-01 -1.329e-02 -9.163e-03 -5.007e-03 / CHEB/ 8.141e+00 1.345e-02 9.245e-03 5.027e-03 / CHEB/ 6.012e-01 1.085e-04 1.000e-04 7.781e-05 / CHEB/ 1.802e-01 -6.989e-04 -4.816e-04 -2.629e-04 / CHEB/ 5.795e-02 -4.018e-04 -2.795e-04 -1.550e-04 / CHEB/ 1.823e-02 -1.026e-04 -7.220e-05 -4.083e-05 / | |||||||||||||||||||
| 31704. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -6.95 G298 (kcal/mol) = -90.26 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CF2O2(848), S(2391); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C CF2O2(848)+HCO(17)=CO(15)+S(2391) 2.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 31707. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -4.38 G298 (kcal/mol) = -63.75 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+CH3CO(34)=S(2391)+CH2CO(28) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 31708. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -2.32 G298 (kcal/mol) = -69.88 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF2O2(848)+CH2CHO(35)=S(2391)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 31721. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -13.92 G298 (kcal/mol) = -61.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+S(140)=S(2391)+2-BTP(1) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 31730. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.85
S298 (cal/mol*K) = -6.28 G298 (kcal/mol) = -56.98 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF2O2(848), S(2391); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C HO2(13)+CF2O2(848)=O2(4)+S(2391) 6.582530e+01 3.364 0.000 | |||||||||||||||||||
| 31735. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.95
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -64.28 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF2O2(848), S(2391); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF2O2(848)+S(641)=S(2391)+CF3CCH(84) 2.000000e+12 0.000 0.409 | |||||||||||||||||||
| 31736. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.49
S298 (cal/mol*K) = -6.15 G298 (kcal/mol) = -64.66 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF2O2(848)+S(127)=S(2391)+CF3CCH(84) 4.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 31754. | ![]() |
⇔ | + ![]() |
PDepNetwork #2105 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 108.01
S298 (cal/mol*K) = 27.97 G298 (kcal/mol) = 99.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2105 ! Flux pairs: S(2391), H(8); S(2391), CF2O2(848); S(2391)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.269e+01 1.996e+00 -2.544e-03 -1.407e-03 / CHEB/ 3.447e+01 3.262e-03 2.263e-03 1.250e-03 / CHEB/ -7.350e-02 2.561e-04 1.792e-04 1.003e-04 / CHEB/ -3.872e-02 -1.449e-04 -1.004e-04 -5.534e-05 / CHEB/ 7.129e-03 -1.320e-04 -9.176e-05 -5.085e-05 / CHEB/ 1.981e-02 -5.383e-05 -3.750e-05 -2.085e-05 / | |||||||||||||||||||
| 31755. | ![]() |
⇔ | + ![]() |
PDepNetwork #2105 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 31.65 G298 (kcal/mol) = -46.95 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2105 ! Flux pairs: S(2391), OH(2); S(2391), CF2O(49); S(2391)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.101e+00 7.930e-01 -7.578e-02 -1.013e-02 / CHEB/ 1.119e+01 8.812e-01 1.259e-02 -1.927e-02 / CHEB/ -5.290e-01 2.679e-01 4.220e-02 6.935e-03 / CHEB/ -1.933e-01 3.418e-02 1.091e-02 1.014e-02 / CHEB/ -3.567e-02 -1.611e-02 -4.854e-03 3.736e-03 / CHEB/ 1.672e-02 -1.529e-02 -5.383e-03 1.494e-04 / | |||||||||||||||||||
| 22555. | + ![]() |
⇔ | ![]() |
PDepNetwork #1538 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20 G298 (kcal/mol) = -16.87 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(6375); S(4420), S(6375); O2(4)+S(4420)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.425e+00 -1.101e+00 -1.501e-01 2.085e-02 / CHEB/ 3.832e-01 9.195e-01 2.354e-02 -4.272e-02 / CHEB/ -2.971e-01 2.096e-01 9.189e-02 -6.525e-03 / CHEB/ -1.018e-01 -5.782e-03 3.007e-02 1.493e-02 / CHEB/ 1.980e-02 -1.358e-02 -1.784e-03 7.208e-03 / CHEB/ 2.655e-02 -7.006e-03 -8.999e-04 1.037e-03 / DUPLICATE | |||||||||||||||||||
| 22583. | + ![]() |
⇔ | ![]() |
PDepNetwork #1537 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20 G298 (kcal/mol) = -16.87 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(6375); S(4420), S(6375); O2(4)+S(4420)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.752e+00 -3.146e-01 -3.365e-01 2.216e-02 / CHEB/ -2.867e-01 1.409e+00 2.396e-02 -5.361e-02 / CHEB/ -6.520e-01 3.717e-01 1.095e-01 2.786e-03 / CHEB/ -3.384e-01 9.328e-02 4.945e-02 8.659e-03 / CHEB/ -1.553e-01 6.890e-02 1.466e-02 -8.443e-04 / CHEB/ -8.490e-02 4.266e-02 8.443e-03 -1.967e-03 / DUPLICATE | |||||||||||||||||||
| 31833. | ![]() |
⇔ | ![]() |
PDepNetwork #2120 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.49
S298 (cal/mol*K) = 3.65 G298 (kcal/mol) = -1.57 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), S(5883); S(6375)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.111e+00 5.723e-01 -1.025e-01 1.260e-02 / CHEB/ 3.527e+00 8.829e-01 -1.047e-01 -3.447e-04 / CHEB/ -6.147e-01 4.567e-01 1.703e-02 -1.565e-02 / CHEB/ -4.110e-01 1.934e-01 4.469e-02 -5.904e-03 / CHEB/ -2.558e-01 8.979e-02 2.335e-02 2.647e-03 / CHEB/ -1.512e-01 4.489e-02 6.972e-03 2.483e-03 / | |||||||||||||||||||
| 31842. | ![]() |
⇔ | ![]() |
PDepNetwork #2121 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -23.47 G298 (kcal/mol) = -73.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2121 ! Flux pairs: S(1914), S(1900); S(1914)(+M)=S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.838e+00 1.676e+00 -1.753e-01 -3.069e-02 / CHEB/ 5.535e-01 5.507e-01 9.620e-02 3.839e-03 / CHEB/ -4.866e-01 1.401e-01 2.113e-03 1.743e-02 / CHEB/ -2.867e-01 9.181e-02 -1.464e-02 3.490e-03 / CHEB/ -1.462e-01 5.295e-02 -1.718e-02 -3.385e-03 / CHEB/ -7.614e-02 3.382e-02 -1.040e-02 -5.169e-03 / | |||||||||||||||||||
| 31883. | ![]() |
⇔ | + ![]() |
PDepNetwork #2120 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 111.34
S298 (cal/mol*K) = 50.78 G298 (kcal/mol) = 96.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), CF2O2(848); S(6375), C2H3(29); S(6375)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.348e+01 1.990e+00 -6.619e-03 -3.658e-03 / CHEB/ 3.467e+01 5.773e-03 4.000e-03 2.205e-03 / CHEB/ -3.157e-01 -2.029e-03 -1.403e-03 -7.697e-04 / CHEB/ -2.332e-01 9.925e-04 6.868e-04 3.777e-04 / CHEB/ -1.835e-01 1.521e-03 1.055e-03 5.827e-04 / CHEB/ -1.061e-01 9.506e-04 6.592e-04 3.638e-04 / | |||||||||||||||||||
| 31897. | ![]() |
⇔ | + ![]() |
PDepNetwork #2121 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 25.51
S298 (cal/mol*K) = 20.45 G298 (kcal/mol) = 19.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2121 ! Flux pairs: S(1914), CF3(45); S(1914), S(641); S(1914)(+M)=CF3(45)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.081e+00 4.736e-01 -8.412e-02 -2.184e-02 / CHEB/ 1.171e+01 7.886e-01 -6.658e-02 -6.826e-03 / CHEB/ 4.311e-01 3.763e-01 -1.240e-02 -3.798e-03 / CHEB/ -2.545e-01 1.431e-01 1.207e-02 -1.965e-03 / CHEB/ -2.387e-01 5.054e-02 1.613e-02 -3.519e-03 / CHEB/ -1.578e-01 1.506e-02 2.020e-02 -2.636e-03 / | |||||||||||||||||||
| 31920. | + ![]() |
⇔ | + ![]() |
PDepNetwork #413 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 145.29
S298 (cal/mol*K) = 3.84 G298 (kcal/mol) = 144.15 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #413 ! Flux pairs: CH3CHO(36), S(257); CH3CHO(36), C2H3(29); CH3CHO(36)+CH3CHO(36)(+M)=C2H3(29)+S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.905e+01 -6.899e-04 -4.796e-04 -2.658e-04 / CHEB/ 4.754e+01 -8.090e-04 -5.622e-04 -3.113e-04 / CHEB/ 8.208e-02 -6.952e-05 -4.810e-05 -2.644e-05 / CHEB/ -7.045e-02 4.198e-04 2.919e-04 1.618e-04 / CHEB/ -6.812e-02 4.665e-04 3.242e-04 1.795e-04 / CHEB/ -3.989e-02 2.349e-04 1.631e-04 9.016e-05 / | |||||||||||||||||||
| 30573. | + ![]() |
⇔ | + ![]() |
PDepNetwork #797 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.21
S298 (cal/mol*K) = -15.78 G298 (kcal/mol) = -45.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #797 ! Flux pairs: CF2(43), CH2CF2(57); CH2Br(969), BR(90); CF2(43)+CH2Br(969)(+M)=BR(90)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.084e+01 -9.531e-03 -6.593e-03 -3.623e-03 / CHEB/ 1.413e+00 -6.567e-03 -4.520e-03 -2.463e-03 / CHEB/ 2.437e-01 -2.080e-03 -1.428e-03 -7.747e-04 / CHEB/ 5.264e-02 1.757e-03 1.214e-03 6.657e-04 / CHEB/ 3.108e-03 2.445e-03 1.683e-03 9.169e-04 / CHEB/ -8.157e-03 1.432e-03 9.822e-04 5.319e-04 / | |||||||||||||||||||
| 32154. | ![]() |
⇔ | + ![]() |
PDepNetwork #2122 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 139.82
S298 (cal/mol*K) = 39.48 G298 (kcal/mol) = 128.06 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2122 ! Flux pairs: CH2CF2(57), CF2(43); CH2CF2(57), CH2(S)(25); CH2CF2(57)(+M)=CF2(43)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.279e+01 1.915e+00 -5.639e-02 -2.857e-02 / CHEB/ 4.347e+01 1.968e-02 1.306e-02 6.670e-03 / CHEB/ -8.782e-01 4.116e-02 2.630e-02 1.250e-02 / CHEB/ -3.320e-01 7.399e-03 4.910e-03 2.511e-03 / CHEB/ -1.468e-01 3.293e-04 4.846e-04 4.940e-04 / CHEB/ -6.411e-02 -1.868e-04 -4.321e-05 5.301e-05 / | |||||||||||||||||||
| 32183. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2162 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2162 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.222e+01 -1.985e-02 -1.366e-02 -7.436e-03 / CHEB/ 2.065e+01 1.472e-02 1.006e-02 5.420e-03 / CHEB/ 1.921e-01 5.266e-04 3.958e-04 2.463e-04 / CHEB/ 3.623e-02 1.797e-04 1.254e-04 7.001e-05 / CHEB/ 5.523e-03 7.068e-05 4.943e-05 2.766e-05 / CHEB/ -1.975e-03 4.640e-05 3.228e-05 1.790e-05 / DUPLICATE | |||||||||||||||||||
| 32227. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2161 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2161 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.228e+01 -1.817e-02 -1.252e-02 -6.830e-03 / CHEB/ 2.069e+01 1.275e-02 8.731e-03 4.714e-03 / CHEB/ 2.089e-01 5.380e-04 3.946e-04 2.373e-04 / CHEB/ 4.841e-02 4.749e-05 3.485e-05 2.100e-05 / CHEB/ 1.181e-02 4.905e-05 3.409e-05 1.889e-05 / CHEB/ 8.381e-04 5.222e-05 3.618e-05 1.993e-05 / DUPLICATE | |||||||||||||||||||
| 32269. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2160 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2160 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.331e+01 -2.274e-02 -1.563e-02 -8.495e-03 / CHEB/ 2.136e+01 1.487e-02 1.014e-02 5.434e-03 / CHEB/ 2.840e-01 5.448e-04 4.095e-04 2.548e-04 / CHEB/ 6.473e-02 4.098e-04 2.830e-04 1.550e-04 / CHEB/ 1.420e-02 2.227e-04 1.545e-04 8.527e-05 / CHEB/ 7.364e-04 1.225e-04 8.497e-05 4.693e-05 / DUPLICATE | |||||||||||||||||||
| 32309. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2159 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2159 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.242e+01 -2.422e-02 -1.664e-02 -9.032e-03 / CHEB/ 2.078e+01 1.562e-02 1.064e-02 5.687e-03 / CHEB/ 4.239e-01 4.845e-04 3.715e-04 2.374e-04 / CHEB/ 1.130e-01 3.635e-04 2.507e-04 1.371e-04 / CHEB/ 3.357e-02 1.937e-04 1.343e-04 7.408e-05 / CHEB/ 9.201e-03 1.069e-04 7.410e-05 4.089e-05 / DUPLICATE | |||||||||||||||||||
| 32508. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2171 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 124.23
S298 (cal/mol*K) = 9.91 G298 (kcal/mol) = 121.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2171 ! Flux pairs: CF3CCH(84), S(2612); CH2CF2(57), CH2(T)(18); CH2CF2(57)+CF3CCH(84)(+M)=CH2(T)(18)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.514e+01 -1.895e-02 -1.305e-02 -7.109e-03 / CHEB/ 3.999e+01 1.447e-02 9.901e-03 5.345e-03 / CHEB/ -5.033e-02 1.288e-03 9.175e-04 5.288e-04 / CHEB/ -7.589e-02 5.811e-04 4.042e-04 2.242e-04 / CHEB/ -4.914e-02 1.843e-04 1.290e-04 7.230e-05 / CHEB/ -2.849e-02 2.977e-05 2.124e-05 1.227e-05 / | |||||||||||||||||||
| 32535. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2170 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2170 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.911e+00 -7.471e-03 -5.167e-03 -2.838e-03 / CHEB/ 5.187e+00 3.965e-03 2.721e-03 1.476e-03 / CHEB/ -4.137e-02 -9.494e-04 -6.491e-04 -3.497e-04 / CHEB/ -1.341e-02 -2.125e-04 -1.477e-04 -8.177e-05 / CHEB/ -1.215e-02 7.928e-06 5.133e-06 2.499e-06 / CHEB/ -1.005e-02 6.262e-05 4.351e-05 2.409e-05 / DUPLICATE | |||||||||||||||||||
| 32584. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2169 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 111.62
S298 (cal/mol*K) = 9.07 G298 (kcal/mol) = 108.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2169 ! Flux pairs: CH2CF2(57), CF2O2(848); O2(157), CH2(T)(18); O2(157)+CH2CF2(57)(+M)=CF2O2(848)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.200e+01 -8.763e-04 -6.092e-04 -3.376e-04 / CHEB/ 3.758e+01 -1.381e-03 -9.599e-04 -5.318e-04 / CHEB/ 2.824e-01 -7.736e-04 -5.375e-04 -2.976e-04 / CHEB/ 9.568e-03 -2.988e-04 -2.074e-04 -1.147e-04 / CHEB/ -1.969e-02 -4.215e-05 -2.913e-05 -1.598e-05 / CHEB/ -1.467e-02 5.091e-05 3.545e-05 1.970e-05 / | |||||||||||||||||||
| 32585. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2169 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2169 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.180e+01 -8.014e-03 -5.558e-03 -3.067e-03 / CHEB/ 4.969e-01 1.265e-03 8.743e-04 4.798e-04 / CHEB/ 1.290e-01 6.146e-04 4.253e-04 2.338e-04 / CHEB/ 2.149e-02 4.057e-04 2.806e-04 1.542e-04 / CHEB/ 4.244e-03 1.432e-04 9.919e-05 5.460e-05 / CHEB/ 8.001e-04 4.139e-05 2.876e-05 1.592e-05 / DUPLICATE | |||||||||||||||||||
| 33637. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2124 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56 G298 (kcal/mol) = 36.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), CH3O2(428); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.732e+01 -1.669e-04 -1.161e-04 -6.448e-05 / CHEB/ 2.883e+01 -2.562e-05 -1.783e-05 -9.891e-06 / CHEB/ 5.271e-01 -2.541e-05 -1.768e-05 -9.812e-06 / CHEB/ 1.745e-01 -4.373e-05 -3.043e-05 -1.689e-05 / CHEB/ 6.403e-02 -3.732e-05 -2.597e-05 -1.441e-05 / CHEB/ 2.417e-02 -2.150e-05 -1.496e-05 -8.304e-06 / DUPLICATE | |||||||||||||||||||
| 33638. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2124 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.30
S298 (cal/mol*K) = 1.35 G298 (kcal/mol) = 83.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), S(2391); HO2(13), CH2(S)(25); HO2(13)+CH2CF2(57)(+M)=S(2391)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.061e-04 -1.434e-04 -7.962e-05 / CHEB/ 2.780e+01 -6.494e-05 -4.519e-05 -2.507e-05 / CHEB/ 1.996e-01 -4.764e-05 -3.314e-05 -1.839e-05 / CHEB/ 5.246e-02 -6.268e-05 -4.361e-05 -2.420e-05 / CHEB/ 1.715e-02 -5.271e-05 -3.668e-05 -2.035e-05 / CHEB/ 5.598e-03 -3.164e-05 -2.202e-05 -1.222e-05 / DUPLICATE | |||||||||||||||||||
| 33639. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2124 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = 3.07 G298 (kcal/mol) = 71.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), CF2O2(848); HO2(13), CH3(19); HO2(13)+CH2CF2(57)(+M)=CF2O2(848)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.917e+01 -3.763e-04 -2.619e-04 -1.454e-04 / CHEB/ 2.433e+01 -3.942e-05 -2.740e-05 -1.518e-05 / CHEB/ 2.656e-01 -4.091e-05 -2.845e-05 -1.576e-05 / CHEB/ 6.248e-02 -8.912e-05 -6.199e-05 -3.439e-05 / CHEB/ 1.930e-02 -7.784e-05 -5.415e-05 -3.004e-05 / CHEB/ 6.459e-03 -4.364e-05 -3.036e-05 -1.684e-05 / | |||||||||||||||||||
| 34279. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2006 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.71
S298 (cal/mol*K) = 2.01 G298 (kcal/mol) = -23.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2006 ! Flux pairs: CHF2(82), CF2(43); BR(90), HBR(92); BR(90)+CHF2(82)(+M)=HBR(92)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.267e+01 -4.839e-01 -2.115e-01 -3.509e-02 / CHEB/ -1.975e-01 4.223e-01 1.583e-01 4.558e-03 / CHEB/ -2.012e-01 6.326e-02 4.543e-02 1.964e-02 / CHEB/ -1.001e-01 -5.197e-03 2.726e-03 5.847e-03 / CHEB/ -4.382e-02 -1.113e-02 -4.630e-03 -4.623e-05 / CHEB/ -1.745e-02 -5.739e-03 -3.174e-03 -9.799e-04 / | |||||||||||||||||||
| 34280. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2006 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 30.86
S298 (cal/mol*K) = -4.18 G298 (kcal/mol) = 32.10 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2006 ! Flux pairs: CHF2(82), CF2BR(96); BR(90), H(8); BR(90)+CHF2(82)(+M)=H(8)+CF2BR(96)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.383e+00 -3.534e-03 -2.454e-03 -1.357e-03 / CHEB/ 1.088e+01 3.283e-03 2.278e-03 1.258e-03 / CHEB/ 2.528e-01 3.630e-04 2.532e-04 1.411e-04 / CHEB/ 5.602e-02 -1.086e-04 -7.508e-05 -4.121e-05 / CHEB/ 1.195e-02 -1.023e-04 -7.105e-05 -3.930e-05 / CHEB/ 2.240e-03 -3.694e-05 -2.573e-05 -1.430e-05 / | |||||||||||||||||||
| 29642. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.07
S298 (cal/mol*K) = 6.09 G298 (kcal/mol) = -4.88 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] ! family: H_Abstraction H(8)+CH2F2(41)=H2(10)+CHF2(82) 2.324590e+01 3.749 4.998 | |||||||||||||||||||
| 29645. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = -8.00 G298 (kcal/mol) = -49.59 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CHF2(82), CH2F2(41); ! Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] ! family: H_Abstraction HO2(13)+CHF2(82)=O2(4)+CH2F2(41) 1.260000e+13 0.000 4.990 | |||||||||||||||||||
| 29658. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = 2.00 G298 (kcal/mol) = -10.06 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+CH2F2(41)=CHF2(82)+CH3(19) 4.937440e-04 5.050 3.538 | |||||||||||||||||||
| 29664. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.95 G298 (kcal/mol) = -12.55 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] ! family: H_Abstraction CHF2(82)+CH2O(20)=HCO(17)+CH2F2(41) 1.136640e-05 5.350 3.208 | |||||||||||||||||||
| 29669. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.19
S298 (cal/mol*K) = -0.69 G298 (kcal/mol) = -31.99 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+C2H(22)=CHF2(82)+C2H2(23) 1.280252e+12 0.001 0.254 | |||||||||||||||||||
| 29676. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.19
S298 (cal/mol*K) = 3.48 G298 (kcal/mol) = -6.22 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+HCCO(21)=CHF2(82)+CH2CO(28) 1.398270e-04 4.997 4.587 | |||||||||||||||||||
| 29682. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = -1.16 G298 (kcal/mol) = -8.96 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.02412, dn = +|- 0.0926404, dEa = +|- 0.504146 kJ/molMatched reaction 3782 C2H3 + CH2F2 <=> C2H4 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+C2H3(29)=CHF2(82)+C2H4(30) 1.398270e-04 4.997 2.991 | |||||||||||||||||||
| 29684. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = 1.02 G298 (kcal/mol) = -0.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C ! Multiplied by reaction path degeneracy 6.0 CHF2(82)+C2H6(31)=CH2F2(41)+C2H5(32) 6.667200e+00 3.653 10.142 | |||||||||||||||||||
| 29691. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = 0.12 G298 (kcal/mol) = -9.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+S(130)=CHF2(82)+2-BTP(1) 1.398270e-04 4.997 3.002 | |||||||||||||||||||
| 29694. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 0.38 G298 (kcal/mol) = -3.95 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+CH3(19)=CHF2(82)+CH4(3) 1.196030e-04 5.337 6.832 | |||||||||||||||||||
| 29702. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = 3.40 G298 (kcal/mol) = -18.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] ! family: H_Abstraction OH(2)+CH2F2(41)=H2O(5)+CHF2(82) 1.906990e+03 3.172 0.912 | |||||||||||||||||||
| 29704. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = 7.93 G298 (kcal/mol) = 11.37 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); CH2F2(41), CHF2(82); ! Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] ! family: H_Abstraction BR(90)+CH2F2(41)=HBR(92)+CHF2(82) 2.380000e+13 0.000 16.580 | |||||||||||||||||||
| 29721. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.68
S298 (cal/mol*K) = 1.06 G298 (kcal/mol) = -5.00 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] ! family: H_Abstraction CF3(45)+CH2F2(41)=CHF2(82)+CHF3(42) 7.175890e-08 6.088 4.767 | |||||||||||||||||||
| 29723. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.97
S298 (cal/mol*K) = 2.32 G298 (kcal/mol) = -1.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CBr(425)=CH2Br(969)+CH2F2(41) 2.014599e-01 4.031 9.868 | |||||||||||||||||||
| 29727. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -34.97
S298 (cal/mol*K) = 5.87 G298 (kcal/mol) = -36.72 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2F2(41), CHF2(82); ! Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] ! family: H_Abstraction F(37)+CH2F2(41)=HF(38)+CHF2(82) 3.130000e+14 0.000 4.647 | |||||||||||||||||||
| 34289. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 3.80 G298 (kcal/mol) = -5.15 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.16877, dn = +|- 0.101709, dEa = +|- 0.553497 kJ/molMatched reaction 3706 CH3O-3 + CH2F2 <=> CH4O-3 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_6R!H-u0_6R!H->C] ! family: H_Abstraction CH2F2(41)+CH3O(27)=CHF2(82)+CH3OH(26) 4.392540e-05 4.982 3.528 | |||||||||||||||||||
| 34290. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.06
S298 (cal/mol*K) = -1.43 G298 (kcal/mol) = -4.63 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.95723, dn = +|- 0.142449, dEa = +|- 0.775204 kJ/molMatched reaction 3445 CHF2-2 + CH4O <=> CH2F2-2 + CH3O in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_Sp-6O-1C] ! family: H_Abstraction CHF2(82)+CH3OH(26)=CH2F2(41)+CH2OH(33) 5.776280e-07 5.511 5.548 | |||||||||||||||||||
| 34304. | + ![]() |
⇔ | ![]() |
PDepNetwork #657 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.62
S298 (cal/mol*K) = -29.86 G298 (kcal/mol) = -52.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #657 ! Flux pairs: H2(10), CH2F2(41); CF2(43), CH2F2(41); H2(10)+CF2(43)(+M)=CH2F2(41)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.292e+00 2.776e-01 -4.870e-02 2.039e-03 / CHEB/ 9.700e+00 4.763e-01 -7.173e-02 -7.779e-04 / CHEB/ 7.909e-02 3.038e-01 -2.297e-02 -7.008e-03 / CHEB/ -7.464e-02 1.449e-01 8.755e-03 -6.365e-03 / CHEB/ -6.252e-02 5.024e-02 1.486e-02 -1.678e-03 / CHEB/ -3.533e-02 1.077e-02 8.842e-03 1.454e-03 / | |||||||||||||||||||
| 34305. | + ![]() |
⇔ | + ![]() |
PDepNetwork #657 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 39.52
S298 (cal/mol*K) = -0.17 G298 (kcal/mol) = 39.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #657 ! Flux pairs: CF2(43), CHF2(82); H2(10), H(8); H2(10)+CF2(43)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.436e+01 -8.232e-01 -2.391e-01 5.602e-03 / CHEB/ 1.552e+01 6.550e-01 1.206e-01 -4.572e-02 / CHEB/ 8.771e-02 1.541e-01 8.324e-02 1.175e-02 / CHEB/ 1.723e-02 1.194e-02 2.254e-02 1.420e-02 / CHEB/ -4.610e-03 -1.674e-02 -8.505e-04 5.442e-03 / CHEB/ -4.721e-03 -1.218e-02 -4.822e-03 3.330e-04 / | |||||||||||||||||||
| 34310. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -8.67 G298 (kcal/mol) = -82.87 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CHF2(82), CH2F2(41); ! Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl] ! family: CO_Disproportionation CHF2(82)+HCO(17)=CO(15)+CH2F2(41) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 34314. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -112.88
S298 (cal/mol*K) = -11.53 G298 (kcal/mol) = -109.45 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHF2(82)+CHO2(230)=CO2(16)+CH2F2(41) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 34318. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.06
S298 (cal/mol*K) = -8.34 G298 (kcal/mol) = -68.58 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O CHF2(82)+CH2OH(33)=CH2F2(41)+CH2O(20) 5.562430e+07 1.589 0.000 | |||||||||||||||||||
| 34319. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.15
S298 (cal/mol*K) = -5.98 G298 (kcal/mol) = -78.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3O(27)=CH2F2(41)+CH2O(20) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 34322. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.38
S298 (cal/mol*K) = -10.10 G298 (kcal/mol) = -62.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+C2H3(29)=CH2F2(41)+C2H2(23) 1.112486e+08 1.589 0.000 | |||||||||||||||||||
| 34325. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.19
S298 (cal/mol*K) = -6.10 G298 (kcal/mol) = -56.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3CO(34)=CH2F2(41)+CH2CO(28) 3.000000e+13 -0.000 0.193 | |||||||||||||||||||
| 34326. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.69
S298 (cal/mol*K) = -4.04 G298 (kcal/mol) = -62.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHF2(82)+CH2CHO(35)=CH2F2(41)+CH2CO(28) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 34330. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.10
S298 (cal/mol*K) = -7.93 G298 (kcal/mol) = -62.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H5(32)=CH2F2(41)+C2H4(30) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 34333. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -15.64 G298 (kcal/mol) = -54.39 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CH2F2(41)+2-BTP(1) 3.000000e+13 -0.000 0.157 | |||||||||||||||||||
| 34337. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.07
S298 (cal/mol*K) = -7.32 G298 (kcal/mol) = -56.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CHF2(82)+S(641)=CH2F2(41)+CF3CCH(84) 2.000000e+12 0.000 0.914 | |||||||||||||||||||
| 34338. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.62
S298 (cal/mol*K) = -7.87 G298 (kcal/mol) = -57.28 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(127)=CH2F2(41)+CF3CCH(84) 4.000000e+13 -0.000 0.185 | |||||||||||||||||||
| 34371. | ![]() |
⇔ | + ![]() |
PDepNetwork #2242 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 101.14
S298 (cal/mol*K) = 29.69 G298 (kcal/mol) = 92.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2242 ! Flux pairs: CH2F2(41), H(8); CH2F2(41), CHF2(82); CH2F2(41)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.775e+01 1.050e+00 -2.675e-01 1.119e-02 / CHEB/ 3.395e+01 5.550e-01 6.864e-02 -5.326e-02 / CHEB/ -3.799e-01 1.661e-01 6.707e-02 -2.347e-03 / CHEB/ -2.174e-01 4.932e-02 2.869e-02 7.139e-03 / CHEB/ -1.084e-01 8.391e-03 9.280e-03 5.087e-03 / CHEB/ -5.053e-02 -1.761e-03 1.653e-03 2.165e-03 / | |||||||||||||||||||
| 34387. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2123 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.30
S298 (cal/mol*K) = 1.35 G298 (kcal/mol) = 83.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2123 ! Flux pairs: CH2CF2(57), S(2391); HO2(13), CH2(S)(25); HO2(13)+CH2CF2(57)(+M)=S(2391)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.444e+01 -3.581e-04 -2.490e-04 -1.380e-04 / CHEB/ 3.510e+01 -6.307e-04 -4.385e-04 -2.430e-04 / CHEB/ 6.873e-01 -5.022e-04 -3.491e-04 -1.934e-04 / CHEB/ 1.779e-01 -3.830e-04 -2.661e-04 -1.474e-04 / CHEB/ 4.142e-02 -2.774e-04 -1.927e-04 -1.067e-04 / CHEB/ 2.129e-03 -1.855e-04 -1.288e-04 -7.127e-05 / DUPLICATE | |||||||||||||||||||
| 34388. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2123 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56 G298 (kcal/mol) = 36.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2123 ! Flux pairs: CH2CF2(57), CH3O2(428); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.111e+01 -8.620e-04 -5.983e-04 -3.306e-04 / CHEB/ 2.531e+01 -1.380e-03 -9.575e-04 -5.287e-04 / CHEB/ 8.278e-01 -1.018e-03 -7.059e-04 -3.892e-04 / CHEB/ 2.476e-01 -7.648e-04 -5.298e-04 -2.918e-04 / CHEB/ 7.423e-02 -5.565e-04 -3.852e-04 -2.120e-04 / CHEB/ 1.786e-02 -3.681e-04 -2.546e-04 -1.399e-04 / DUPLICATE | |||||||||||||||||||
| 34404. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.62
S298 (cal/mol*K) = -3.57 G298 (kcal/mol) = -12.56 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CHF2(82), CH2F2(41); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.79002, dn = +|- 0.0764933, dEa = +|- 0.416274 kJ/molMatched reaction 3565 CHF2-2 + H2O2 <=> CH2F2-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-3O-R_6R!H-u0_N-6R!H->C] ! family: H_Abstraction H2O2(14)+CHF2(82)=HO2(13)+CH2F2(41) 5.471530e-05 4.877 1.424 | |||||||||||||||||||
| 23912. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = -2.94 G298 (kcal/mol) = -3.63 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+C3H3(6822)=HO2(13)+C#CC(5272) 4.294140e+06 1.632 10.108 | |||||||||||||||||||
| 23919. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04 G298 (kcal/mol) = -73.94 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+C3H3(6822)=CO(15)+C#CC(5272) 6.000000e+13 -0.000 0.441 | |||||||||||||||||||
| 23931. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.76
S298 (cal/mol*K) = -10.89 G298 (kcal/mol) = -100.51 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C3H3(6822)=CO2(16)+C#CC(5272) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 23937. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25 G298 (kcal/mol) = 12.88 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); CH4(3), CH3(19); ! Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] ! family: H_Abstraction CH4(3)+C3H3(6822)=CH3(19)+C#CC(5272) 2.864000e-02 4.340 19.300 | |||||||||||||||||||
| 23957. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.94
S298 (cal/mol*K) = -7.71 G298 (kcal/mol) = -59.65 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+C3H3(6822)=CH2O(20)+C#CC(5272) 1.810000e+13 -0.000 0.000 | |||||||||||||||||||
| 23959. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34 G298 (kcal/mol) = -69.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C3H3(6822)=CH2O(20)+C#CC(5272) 7.230000e+13 0.000 0.183 | |||||||||||||||||||
| 23967. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.26
S298 (cal/mol*K) = -9.46 G298 (kcal/mol) = -53.44 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C3H3(6822)=C2H2(23)+C#CC(5272) 1.714596e+13 -0.225 0.000 | |||||||||||||||||||
| 23984. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -5.46 G298 (kcal/mol) = -47.44 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C3H3(6822)=CH2CO(28)+C#CC(5272) 2.038869e+18 -1.804 2.984 | |||||||||||||||||||
| 23986. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.57
S298 (cal/mol*K) = -3.40 G298 (kcal/mol) = -53.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+C3H3(6822)=CH2CO(28)+C#CC(5272) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 23998. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29 G298 (kcal/mol) = -53.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+C3H3(6822)=C2H4(30)+C#CC(5272) 1.142259e+14 -0.413 0.000 | |||||||||||||||||||
| 24011. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = -15.00 G298 (kcal/mol) = -45.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C3H3(6822)+S(140)=2-BTP(1)+C#CC(5272) 2.038869e+18 -1.804 2.841 | |||||||||||||||||||
| 24021. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -40.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+C3H3(6822)=O2(4)+C#CC(5272) 2.147070e+06 1.632 0.473 | |||||||||||||||||||
| 24042. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -6.69 G298 (kcal/mol) = -47.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+C3H3(6822)=CF3CCH(84)+C#CC(5272) 2.000000e+12 0.000 1.956 | |||||||||||||||||||
| 24044. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.50
S298 (cal/mol*K) = -7.23 G298 (kcal/mol) = -48.35 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+C3H3(6822)=CF3CCH(84)+C#CC(5272) 1.359246e+18 -1.804 2.749 | |||||||||||||||||||
| 24050. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -7.30 G298 (kcal/mol) = -2.44 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+C3H3(6822)=BR(90)+C#CC(5272) 3.499860e+16 -1.577 0.000 | |||||||||||||||||||
| 24103. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.73
S298 (cal/mol*K) = -10.46 G298 (kcal/mol) = -50.62 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(427)=C#CC(5272)+S(1838) 4.821760e+12 -0.063 0.169 | |||||||||||||||||||
| 24119. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.15
S298 (cal/mol*K) = -2.96 G298 (kcal/mol) = -7.27 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+C#CC(5272)=CBr(425)+C3H3(6822) 6.427140e-06 5.322 3.858 | |||||||||||||||||||
| 36766. | + ![]() |
⇔ | ![]() |
PDepNetwork #2526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06 G298 (kcal/mol) = -83.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2526 ! Flux pairs: H(8), C#CC(5272); C3H3(6822), C#CC(5272); H(8)+C3H3(6822)(+M)=C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 / CHEB/ -6.045e-01 5.409e-01 -7.255e-02 -1.330e-03 / CHEB/ -4.327e-01 3.146e-01 -1.216e-02 -8.548e-03 / CHEB/ -2.479e-01 1.324e-01 1.585e-02 -5.187e-03 / CHEB/ -1.203e-01 3.685e-02 1.513e-02 2.071e-04 / CHEB/ -4.964e-02 2.288e-03 6.450e-03 2.035e-03 / | |||||||||||||||||||
| 35324. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2347 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -18.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2347 ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(157); HO2(13)+C3H3(6822)(+M)=O2(157)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.190e-01 -7.593e-03 -5.265e-03 -2.905e-03 / CHEB/ 8.191e+00 3.323e-03 2.298e-03 1.263e-03 / CHEB/ 2.039e-01 8.177e-04 5.676e-04 3.138e-04 / CHEB/ 3.939e-02 5.167e-04 3.583e-04 1.977e-04 / CHEB/ 2.918e-03 2.201e-04 1.529e-04 8.466e-05 / CHEB/ -4.807e-03 9.441e-05 6.571e-05 3.648e-05 / | |||||||||||||||||||
| 25793. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.80
S298 (cal/mol*K) = 0.43 G298 (kcal/mol) = -13.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C#CC(5272)=CHF3(42)+C3H3(6822) 5.533710e-05 5.145 1.333 | |||||||||||||||||||
| 36767. | + ![]() |
⇔ | ![]() |
PDepNetwork #2526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98 G298 (kcal/mol) = -38.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2526 ! Flux pairs: H(8), C3H4(6823); C3H3(6822), C3H4(6823); H(8)+C3H3(6822)(+M)=C3H4(6823)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.183e+01 3.814e-01 -7.369e-02 -4.029e-03 / CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 / CHEB/ -1.714e-02 3.485e-01 -1.386e-02 -1.558e-02 / CHEB/ -1.187e-01 1.320e-01 1.780e-02 -7.397e-03 / CHEB/ -1.299e-01 2.755e-02 1.564e-02 6.989e-04 / CHEB/ -9.565e-02 -4.018e-03 5.816e-03 2.806e-03 / | |||||||||||||||||||
| 35386. | + ![]() |
⇔ | ![]() |
PDepNetwork #2397 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -41.98 G298 (kcal/mol) = -74.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2397 ! Flux pairs: CF3(45), S(4579); C3H3(6822), S(4579); CF3(45)+C3H3(6822)(+M)=S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.490e+00 1.065e+00 -2.138e-01 2.011e-02 / CHEB/ 5.194e-01 7.952e-01 9.136e-02 -5.637e-02 / CHEB/ -2.718e-01 1.829e-01 9.859e-02 5.674e-03 / CHEB/ -1.591e-01 -2.175e-02 2.595e-02 1.939e-02 / CHEB/ -3.495e-02 -4.712e-02 -1.083e-02 7.574e-03 / CHEB/ 1.858e-02 -2.327e-02 -1.360e-02 -1.875e-03 / | |||||||||||||||||||
| 27522. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1700 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 103.76
S298 (cal/mol*K) = 10.89 G298 (kcal/mol) = 100.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1700 ! Flux pairs: C#CC(5272), C3H3(6822); CO2(16), CHO2(230); CO2(16)+C#CC(5272)(+M)=CHO2(230)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.845e+01 -3.467e-01 -1.777e-01 -4.928e-02 / CHEB/ 3.401e+01 3.250e-01 1.500e-01 2.569e-02 / CHEB/ 8.023e-02 3.482e-02 2.966e-02 1.845e-02 / CHEB/ -4.857e-02 -2.900e-02 -1.121e-02 1.094e-03 / CHEB/ -5.218e-02 -1.704e-02 -1.044e-02 -4.194e-03 / CHEB/ -2.574e-02 5.009e-04 -1.159e-03 -1.802e-03 / | |||||||||||||||||||
| 29786. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -0.64 G298 (kcal/mol) = -8.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C#CC(5272)=CH2F2(41)+C3H3(6822) 1.934574e-05 5.075 3.655 | |||||||||||||||||||
| 29842. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45 G298 (kcal/mol) = 13.81 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); H2(10), H(8); ! Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] ! family: H_Abstraction H2(10)+C3H3(6822)=H(8)+C#CC(5272) 3.056000e+00 3.503 15.039 | |||||||||||||||||||
| 29877. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76 G298 (kcal/mol) = -27.57 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); OH(2), H2O(5); ! Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] ! family: H_Abstraction OH(2)+C#CC(5272)=H2O(5)+C3H3(6822) 1.256000e+04 2.794 0.153 | |||||||||||||||||||
| 30792. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.10 G298 (kcal/mol) = -12.91 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+C#CC(5272)=OH(2)+C3H3(6822) 9.900000e+08 1.500 7.886 | |||||||||||||||||||
| 34590. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.58
S298 (cal/mol*K) = 1.37 G298 (kcal/mol) = -18.99 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+C#CC(5272)=CH3(19)+C3H3(6822) 2.199036e+07 1.664 5.230 | |||||||||||||||||||
| 34600. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.31
S298 (cal/mol*K) = -1.32 G298 (kcal/mol) = -40.92 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R ! Multiplied by reaction path degeneracy 3.0 C2H(22)+C#CC(5272)=C2H2(23)+C3H3(6822) 7.396830e+08 0.967 0.000 | |||||||||||||||||||
| 34619. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.31
S298 (cal/mol*K) = 2.84 G298 (kcal/mol) = -15.16 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+C#CC(5272)=CH2CO(28)+C3H3(6822) 3.710820e-11 6.857 0.883 | |||||||||||||||||||
| 34632. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -1.79 G298 (kcal/mol) = -17.89 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); C#CC(5272), C3H3(6822); ! Matched reaction 1221 C3H4-2 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_6R!H->C] ! family: H_Abstraction C2H3(29)+C#CC(5272)=C2H4(30)+C3H3(6822) 2.076000e-02 4.340 0.600 | |||||||||||||||||||
| 34654. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = -0.51 G298 (kcal/mol) = -18.57 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+C#CC(5272)=2-BTP(1)+C3H3(6822) 3.710820e-11 6.857 0.266 | |||||||||||||||||||
| 34770. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = 5.24 G298 (kcal/mol) = -45.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C#CC(5272), C3H3(6822); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C#CC(5272)=HF(38)+C3H3(6822) 2.736384e+09 1.344 0.000 | |||||||||||||||||||
| 34833. | ![]() |
⇔ | + ![]() |
PDepNetwork #2254 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 145.13
S298 (cal/mol*K) = 36.99 G298 (kcal/mol) = 134.10 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2254 ! Flux pairs: C3H3(6822), CH2(T)(18); C3H3(6822), C2H(22); C3H3(6822)(+M)=CH2(T)(18)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.505e+01 1.934e+00 -4.372e-02 -2.215e-02 / CHEB/ 4.539e+01 7.035e-02 4.573e-02 2.249e-02 / CHEB/ -4.439e-01 -2.028e-03 -5.487e-04 4.625e-04 / CHEB/ -1.963e-01 -2.925e-03 -1.984e-03 -1.051e-03 / CHEB/ -7.657e-02 -8.810e-04 -6.383e-04 -3.771e-04 / CHEB/ -2.635e-02 2.916e-05 -4.123e-06 -2.448e-05 / | |||||||||||||||||||
| 34852. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2272 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 14.31
S298 (cal/mol*K) = -2.84 G298 (kcal/mol) = 15.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2272 ! Flux pairs: C3H3(6822), C#CC(5272); CH2CO(28), HCCO(21); CH2CO(28)+C3H3(6822)(+M)=HCCO(21)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.346e+01 -3.286e-01 -1.716e-01 -5.102e-02 / CHEB/ 1.819e+01 3.009e-01 1.373e-01 2.249e-02 / CHEB/ 2.994e-01 -7.107e-03 1.424e-02 1.951e-02 / CHEB/ 1.218e-01 2.746e-02 1.260e-02 3.405e-03 / CHEB/ 4.128e-02 9.118e-03 6.464e-03 3.051e-03 / CHEB/ 5.843e-03 -4.458e-03 -2.169e-03 -2.211e-04 / | |||||||||||||||||||
| 34877. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32 G298 (kcal/mol) = -3.62 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); C3H3(6822), C#CC(5272); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+C3H3(6822)=HCO(17)+C#CC(5272) 6.050480e+03 2.718 18.553 | |||||||||||||||||||
| 34971. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = 3.16 G298 (kcal/mol) = -14.09 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-3O-R_N-6R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C#CC(5272)=CH3OH(26)+C3H3(6822) 2.082840e+06 1.891 6.482 | |||||||||||||||||||
| 34972. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.80 G298 (kcal/mol) = -4.30 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2OH(33), CH3OH(26); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_N-4CNOS->C_N-4NOS->N_4OS->O_Ext-1C-R_5R!H->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+C#CC(5272)=CH3OH(26)+C3H3(6822) 2.682414e+04 2.180 9.385 | |||||||||||||||||||
| 34977. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65 G298 (kcal/mol) = 8.24 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); C3H3(6822), C#CC(5272); ! Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] ! family: H_Abstraction C2H6(31)+C3H3(6822)=C2H5(32)+C#CC(5272) 4.464000e-02 4.340 15.900 | |||||||||||||||||||
| 35076. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.86
S298 (cal/mol*K) = -11.10 G298 (kcal/mol) = -59.55 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(427)=CH2F2(41)+S(1838) 6.000000e+12 -0.000 0.266 | |||||||||||||||||||
| 35325. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2347 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -40.66 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2347 ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(4); HO2(13)+C3H3(6822)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.878e-01 -7.583e-03 -5.258e-03 -2.902e-03 / CHEB/ 7.982e+00 3.312e-03 2.290e-03 1.258e-03 / CHEB/ 1.902e-01 7.849e-04 5.449e-04 3.012e-04 / CHEB/ 5.596e-02 4.827e-04 3.348e-04 1.847e-04 / CHEB/ 1.247e-02 1.957e-04 1.360e-04 7.532e-05 / CHEB/ -1.108e-03 8.093e-05 5.633e-05 3.128e-05 / | |||||||||||||||||||
| 35375. | + ![]() |
⇔ | + ![]() |
PDepNetwork #583 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 1.18 G298 (kcal/mol) = 78.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #583 ! Flux pairs: CF3CCH(84), S(2612); CF3(45), F(37); CF3(45)+CF3CCH(84)(+M)=F(37)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.302e+01 -9.217e-03 -6.361e-03 -3.482e-03 / CHEB/ 2.752e+01 1.183e-02 8.149e-03 4.450e-03 / CHEB/ 5.920e-01 -1.966e-03 -1.338e-03 -7.154e-04 / CHEB/ 1.880e-01 -1.134e-03 -7.886e-04 -4.372e-04 / CHEB/ 6.802e-02 1.170e-04 7.764e-05 3.963e-05 / CHEB/ 2.534e-02 2.212e-04 1.537e-04 8.518e-05 / | |||||||||||||||||||
| 35469. | + ![]() |
⇔ | + ![]() |
PDepNetwork #703 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = 11.42 G298 (kcal/mol) = 97.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #703 ! Flux pairs: S(1838), S(144); BR(90), CH2(S)(25); BR(90)+S(1838)(+M)=CH2(S)(25)+S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.619e+01 -3.198e-03 -2.220e-03 -1.227e-03 / CHEB/ 3.261e+01 -3.239e-03 -2.246e-03 -1.239e-03 / CHEB/ -6.757e-02 -2.789e-04 -1.926e-04 -1.056e-04 / CHEB/ -9.835e-02 1.468e-03 1.018e-03 5.617e-04 / CHEB/ -7.200e-02 1.324e-03 9.171e-04 5.052e-04 / CHEB/ -4.648e-02 3.361e-04 2.326e-04 1.278e-04 / | |||||||||||||||||||
| 35699. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = -22.80 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(787)=CHF3(42)+S(965) 1.448224e-06 5.703 0.987 | |||||||||||||||||||
| 22552. | + ![]() |
⇔ | ![]() |
PDepNetwork #1538 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70 G298 (kcal/mol) = -9.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(985); S(4420), S(985); O2(4)+S(4420)(+M)=S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.262e-01 -9.736e-02 -6.191e-02 -2.919e-02 / CHEB/ 9.356e+00 1.087e-01 6.713e-02 2.975e-02 / CHEB/ -6.487e-02 -1.982e-02 -1.042e-02 -2.848e-03 / CHEB/ -2.814e-03 1.207e-04 -4.727e-04 -7.235e-04 / CHEB/ 6.168e-04 5.967e-03 3.853e-03 1.863e-03 / CHEB/ -2.177e-03 1.544e-03 1.163e-03 7.218e-04 / DUPLICATE | |||||||||||||||||||
| 22578. | + ![]() |
⇔ | ![]() |
PDepNetwork #1537 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70 G298 (kcal/mol) = -9.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(985); S(4420), S(985); O2(4)+S(4420)(+M)=S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 9.424e-01 -1.153e-01 3.034e-03 / CHEB/ -7.210e-01 9.504e-01 2.240e-02 -2.487e-02 / CHEB/ -3.937e-01 1.639e-01 7.131e-02 4.399e-03 / CHEB/ -1.272e-01 -3.033e-02 1.835e-02 1.034e-02 / CHEB/ -6.400e-02 -1.819e-02 -5.346e-04 2.842e-03 / CHEB/ -4.695e-02 -6.039e-03 8.289e-04 7.901e-04 / DUPLICATE | |||||||||||||||||||
| 36348. | ![]() |
⇔ | ![]() |
PDepNetwork #2472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.81
S298 (cal/mol*K) = -2.85 G298 (kcal/mol) = -8.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), S(5883); S(985)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.371e+00 -5.108e-01 -1.962e-01 3.584e-02 / CHEB/ 3.544e+00 1.620e+00 7.912e-02 -3.305e-02 / CHEB/ -1.050e+00 5.846e-01 1.483e-01 1.183e-02 / CHEB/ -5.340e-01 2.012e-01 6.997e-02 2.261e-02 / CHEB/ -2.203e-01 1.110e-01 2.757e-02 9.967e-03 / CHEB/ -1.117e-01 6.215e-02 2.084e-02 4.934e-03 / | |||||||||||||||||||
| 36351. | ![]() |
⇔ | ![]() |
PDepNetwork #2472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = -6.50 G298 (kcal/mol) = -7.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), S(6375); S(985)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.276e+00 1.045e+00 -1.588e-01 5.475e-03 / CHEB/ 3.074e+00 1.194e+00 2.635e-03 -4.831e-02 / CHEB/ -9.089e-01 5.141e-01 5.230e-02 1.218e-04 / CHEB/ -4.957e-01 1.931e-01 2.628e-02 7.952e-03 / CHEB/ -2.672e-01 8.055e-02 1.106e-02 -1.969e-03 / CHEB/ -1.481e-01 3.531e-02 8.249e-03 -3.385e-03 / | |||||||||||||||||||
| 36390. | ![]() |
⇔ | + ![]() |
PDepNetwork #2472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.02
S298 (cal/mol*K) = 44.28 G298 (kcal/mol) = 88.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), CF2O2(848); S(985), C2H3(29); S(985)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.051e+01 1.993e+00 -5.148e-03 -2.847e-03 / CHEB/ 3.170e+01 4.548e-03 3.153e-03 1.739e-03 / CHEB/ -5.130e-02 -1.750e-03 -1.211e-03 -6.666e-04 / CHEB/ -9.859e-02 6.357e-04 4.401e-04 2.422e-04 / CHEB/ -1.429e-01 1.134e-03 7.873e-04 4.354e-04 / CHEB/ -1.047e-01 7.609e-04 5.284e-04 2.923e-04 / | |||||||||||||||||||
| 36610. | ![]() |
⇔ | + ![]() |
PDepNetwork #520 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.11
S298 (cal/mol*K) = 41.70 G298 (kcal/mol) = 81.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), OH(2); S(161), S(130); S(161)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.364e+01 -2.550e-01 -3.735e-01 4.634e-02 / CHEB/ 3.013e+01 1.498e+00 3.458e-02 -7.873e-02 / CHEB/ -5.089e-01 4.312e-01 1.302e-01 -1.940e-02 / CHEB/ -4.067e-01 2.728e-02 5.878e-02 1.236e-02 / CHEB/ -1.812e-01 -8.044e-02 7.270e-03 1.442e-02 / CHEB/ -4.424e-02 -6.358e-02 -1.142e-02 5.529e-03 / | |||||||||||||||||||
| 30884. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2077 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 44.54
S298 (cal/mol*K) = 7.80 G298 (kcal/mol) = 42.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(4579), S(8847); O2(157), CF3(45); O2(157)+S(4579)(+M)=CF3(45)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.587e+00 -5.732e-03 -3.978e-03 -2.198e-03 / CHEB/ 1.778e+01 2.583e-03 1.789e-03 9.851e-04 / CHEB/ 3.294e-01 1.183e-04 8.353e-05 4.745e-05 / CHEB/ 5.283e-02 3.967e-04 2.752e-04 1.520e-04 / CHEB/ -1.696e-02 2.874e-04 1.996e-04 1.104e-04 / CHEB/ -3.042e-02 1.888e-04 1.311e-04 7.257e-05 / | |||||||||||||||||||
| 34889. | + ![]() |
⇔ | ![]() |
PDepNetwork #2285 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -34.18 G298 (kcal/mol) = -9.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2285 ! Flux pairs: O2(4), S(8847); C3H3(6822), S(8847); O2(4)+C3H3(6822)(+M)=S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.935e+00 9.506e-01 -1.283e-01 -8.227e-04 / CHEB/ -3.692e-01 8.925e-01 2.584e-02 -2.468e-02 / CHEB/ -2.709e-01 1.610e-01 6.564e-02 5.605e-03 / CHEB/ -6.743e-02 -2.249e-02 1.618e-02 9.076e-03 / CHEB/ -2.383e-02 -1.416e-02 -9.541e-04 1.444e-03 / CHEB/ -2.639e-02 1.574e-03 1.033e-03 -2.601e-04 / | |||||||||||||||||||
| 27460. | ![]() |
⇔ | ![]() |
PDepNetwork #1816 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 17.02
S298 (cal/mol*K) = -1.81 G298 (kcal/mol) = 17.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1816 ! Flux pairs: S(4579), S(7874); S(4579)(+M)=S(7874)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.928e+00 3.478e-01 -1.374e-01 -3.462e-02 / CHEB/ 1.589e+01 8.419e-01 -5.279e-02 1.313e-02 / CHEB/ -3.455e-01 4.802e-01 -9.877e-03 -7.446e-03 / CHEB/ -2.281e-01 1.640e-01 1.597e-02 -1.304e-02 / CHEB/ -1.035e-01 2.226e-02 2.260e-02 -2.716e-03 / CHEB/ -4.039e-02 -5.615e-03 1.167e-02 4.531e-03 / | |||||||||||||||||||
| 36768. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.78
S298 (cal/mol*K) = 5.17 G298 (kcal/mol) = 19.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), C2H2(23); H(8), CH2(S)(25); H(8)+C3H3(6822)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.152e+00 -4.894e-01 -2.132e-01 -3.480e-02 / CHEB/ 7.309e+00 4.244e-01 1.605e-01 5.495e-03 / CHEB/ 6.777e-02 7.967e-02 5.012e-02 1.926e-02 / CHEB/ -6.916e-03 -9.978e-03 2.421e-03 6.986e-03 / CHEB/ -9.332e-03 -1.718e-02 -7.122e-03 -2.558e-04 / CHEB/ -3.328e-03 -7.450e-03 -4.516e-03 -1.687e-03 / | |||||||||||||||||||
| 36769. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 34.53
S298 (cal/mol*K) = 9.29 G298 (kcal/mol) = 31.76 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), C2H(22); H(8), CH3(19); H(8)+C3H3(6822)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.687e+00 -1.725e-01 -1.046e-01 -4.468e-02 / CHEB/ 1.090e+01 1.404e-01 8.197e-02 3.187e-02 / CHEB/ -1.159e-01 2.730e-02 1.844e-02 9.661e-03 / CHEB/ -4.875e-02 -8.685e-04 2.676e-04 9.002e-04 / CHEB/ -1.749e-02 -4.785e-03 -2.774e-03 -1.052e-03 / CHEB/ -6.025e-03 -2.157e-03 -1.435e-03 -7.333e-04 / | |||||||||||||||||||
| 36770. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 64.77
S298 (cal/mol*K) = 9.97 G298 (kcal/mol) = 61.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), H2CC(24); H(8), CH2(S)(25); H(8)+C3H3(6822)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.170e+01 -2.039e-02 -1.404e-02 -7.654e-03 / CHEB/ 2.017e+01 -9.960e-03 -6.742e-03 -3.571e-03 / CHEB/ -2.435e-01 -1.017e-02 -6.901e-03 -3.670e-03 / CHEB/ -8.903e-02 -6.259e-03 -4.233e-03 -2.237e-03 / CHEB/ -3.195e-02 -2.621e-03 -1.752e-03 -9.072e-04 / CHEB/ -1.208e-02 -2.678e-04 -1.539e-04 -5.599e-05 / | |||||||||||||||||||
| 36799. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.97
S298 (cal/mol*K) = -6.21 G298 (kcal/mol) = -70.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF2O2(848), S(2391); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+C2H5(32)=S(2391)+C2H4(30) 8.670000e+12 0.000 0.000 | |||||||||||||||||||
| 34892. | + ![]() |
⇔ | ![]() |
PDepNetwork #2285 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91 G298 (kcal/mol) = -0.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2285 ! Flux pairs: O2(4), S(9794); C3H3(6822), S(9794); O2(4)+C3H3(6822)(+M)=S(9794)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.910e+00 -6.728e-01 -2.026e-01 -2.146e-03 / CHEB/ 6.871e-01 6.851e-01 1.530e-01 -3.188e-02 / CHEB/ -9.030e-02 2.449e-02 5.670e-02 2.394e-02 / CHEB/ -3.535e-02 -4.752e-02 -9.781e-03 8.283e-03 / CHEB/ 2.005e-02 -7.540e-03 -8.059e-03 -2.462e-03 / CHEB/ 2.114e-02 6.294e-03 1.311e-03 -9.907e-04 / DUPLICATE | |||||||||||||||||||
| 34925. | + ![]() |
⇔ | ![]() |
PDepNetwork #2284 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91 G298 (kcal/mol) = -0.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2284 ! Flux pairs: O2(4), S(9794); C3H3(6822), S(9794); O2(4)+C3H3(6822)(+M)=S(9794)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.772e+00 9.387e-01 -1.673e-01 -2.348e-02 / CHEB/ 2.047e-01 9.650e-01 6.279e-02 -1.036e-02 / CHEB/ -3.210e-01 1.296e-01 7.129e-02 9.714e-03 / CHEB/ -1.820e-01 -3.999e-02 1.702e-02 1.212e-02 / CHEB/ -5.321e-02 -1.811e-02 -6.471e-04 2.681e-03 / CHEB/ 1.166e-02 -1.345e-03 -6.621e-04 -4.482e-04 / DUPLICATE | |||||||||||||||||||
| 36980. | ![]() |
⇔ | ![]() |
PDepNetwork #2547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = 2.73 G298 (kcal/mol) = -9.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2547 ! Flux pairs: S(9794), S(8847); S(9794)(+M)=S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.082e+00 2.018e+00 -1.625e-01 -3.186e-02 / CHEB/ 3.957e-01 8.377e-01 1.174e-01 1.032e-02 / CHEB/ -7.290e-01 3.316e-01 4.811e-02 -9.497e-04 / CHEB/ -4.191e-01 1.452e-01 3.249e-02 -2.924e-03 / CHEB/ -2.164e-01 6.182e-02 1.315e-02 2.529e-04 / CHEB/ -8.540e-02 2.276e-02 -1.150e-03 2.973e-04 / | |||||||||||||||||||
| 36996. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2263 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 27.57
S298 (cal/mol*K) = -2.80 G298 (kcal/mol) = 28.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2263 ! Flux pairs: C3H3(6822), C#CC(5272); CH3(19), CH2(S)(25); CH3(19)+C3H3(6822)(+M)=CH2(S)(25)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.840e-01 -5.811e-01 -2.403e-01 -2.960e-02 / CHEB/ 9.843e+00 4.575e-01 1.585e-01 -6.264e-03 / CHEB/ 1.088e-01 1.495e-01 7.452e-02 1.680e-02 / CHEB/ -3.673e-02 1.577e-03 1.521e-02 1.416e-02 / CHEB/ -4.101e-02 -2.853e-02 -8.454e-03 3.329e-03 / CHEB/ -1.872e-02 -1.876e-02 -1.091e-02 -3.109e-03 / | |||||||||||||||||||
| 36997. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2263 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 45.11
S298 (cal/mol*K) = 2.05 G298 (kcal/mol) = 44.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2263 ! Flux pairs: C3H3(6822), C2H5(32); CH3(19), C2H(22); CH3(19)+C3H3(6822)(+M)=C2H(22)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.502e+00 -3.380e-01 -1.772e-01 -5.218e-02 / CHEB/ 1.462e+01 2.861e-01 1.382e-01 2.919e-02 / CHEB/ -8.618e-02 7.798e-02 4.728e-02 1.961e-02 / CHEB/ -6.055e-02 -9.678e-03 5.315e-04 5.734e-03 / CHEB/ -3.459e-02 -1.947e-02 -9.756e-03 -2.143e-03 / CHEB/ -1.482e-02 -8.999e-03 -6.470e-03 -3.527e-03 / | |||||||||||||||||||
| 37031. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -0.05 G298 (kcal/mol) = -48.47 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O H(8)+C2H2O(215)=H2(10)+HCCO(21) 1.484660e+12 0.000 0.237 | |||||||||||||||||||
| 37047. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2346 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = -12.49 G298 (kcal/mol) = 32.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2346 ! Flux pairs: C3H3(6822), S(8847); HO2(13), H(8); HO2(13)+C3H3(6822)(+M)=H(8)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -8.807e-03 -6.092e-03 -3.347e-03 / CHEB/ 1.514e+01 5.850e-03 4.042e-03 2.217e-03 / CHEB/ 8.053e-01 3.601e-03 2.482e-03 1.356e-03 / CHEB/ 2.333e-01 -1.105e-03 -7.561e-04 -4.078e-04 / CHEB/ 7.067e-02 -1.040e-03 -7.140e-04 -3.874e-04 / CHEB/ 2.446e-02 6.118e-04 4.178e-04 2.247e-04 / | |||||||||||||||||||
| 37061. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2548 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = -4.18 G298 (kcal/mol) = -2.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2548 ! Flux pairs: CH4(3), C2H5(32); CH2(S)(25), H(8); CH2(S)(25)+CH4(3)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.109e+00 -4.761e-01 -2.058e-01 -3.283e-02 / CHEB/ 4.025e+00 4.690e-01 1.755e-01 5.353e-03 / CHEB/ 5.149e-01 5.077e-02 4.742e-02 2.569e-02 / CHEB/ 1.468e-01 -2.379e-02 -4.610e-03 6.586e-03 / CHEB/ 3.916e-02 -1.922e-02 -1.032e-02 -2.483e-03 / CHEB/ 1.166e-02 -6.354e-03 -5.007e-03 -2.930e-03 / | |||||||||||||||||||
| 31814. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1537 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -16.31 G298 (kcal/mol) = 4.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1537 ! Flux pairs: S(4420), S(9115); O2(4), H(8); O2(4)+S(4420)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.328e+00 -1.572e+00 -3.725e-01 -1.851e-03 / CHEB/ 2.514e+00 1.478e+00 1.992e-01 -5.844e-02 / CHEB/ -2.060e-01 7.744e-02 1.405e-01 3.090e-02 / CHEB/ -1.120e-01 -3.584e-02 1.393e-02 1.821e-02 / CHEB/ 2.233e-03 3.290e-02 -2.757e-04 -4.180e-04 / CHEB/ 7.466e-03 1.606e-02 5.395e-03 2.196e-04 / | |||||||||||||||||||
| 31821. | ![]() |
⇔ | + ![]() |
PDepNetwork #1986 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.93
S298 (cal/mol*K) = 22.25 G298 (kcal/mol) = 23.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1986 ! Flux pairs: S(5883), H(8); S(5883), S(9115); S(5883)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.395e+00 -1.014e-01 -3.671e-01 1.873e-02 / CHEB/ 9.480e+00 1.462e+00 7.194e-02 -6.141e-02 / CHEB/ -7.404e-01 3.165e-01 1.385e-01 7.227e-03 / CHEB/ -3.645e-01 6.197e-02 5.140e-02 1.264e-02 / CHEB/ -1.725e-01 6.168e-02 1.225e-02 -2.763e-04 / CHEB/ -9.718e-02 3.745e-02 8.103e-03 -1.571e-03 / | |||||||||||||||||||
| 31836. | ![]() |
⇔ | + ![]() |
PDepNetwork #2120 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.45
S298 (cal/mol*K) = 25.90 G298 (kcal/mol) = 21.73 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), H(8); S(6375), S(9115); S(6375)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.274e-01 1.017e+00 -2.124e-01 -3.536e-03 / CHEB/ 9.668e+00 6.904e-01 4.016e-02 -2.871e-02 / CHEB/ -3.339e-01 1.586e-01 8.236e-02 5.338e-03 / CHEB/ -2.300e-01 3.957e-02 4.402e-02 7.603e-03 / CHEB/ -1.664e-01 3.802e-02 1.280e-02 3.190e-03 / CHEB/ -9.833e-02 1.925e-02 3.390e-03 1.228e-03 / | |||||||||||||||||||
| 35003. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.72
S298 (cal/mol*K) = 4.21 G298 (kcal/mol) = -20.97 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6375), S(9115); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(6375)=HO2(13)+S(9115) 1.733620e+19 -2.527 0.000 | |||||||||||||||||||
| 36405. | ![]() |
⇔ | + ![]() |
PDepNetwork #2472 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.12
S298 (cal/mol*K) = 19.40 G298 (kcal/mol) = 14.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), H(8); S(985), S(9115); S(985)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.926e-02 3.353e-01 -3.404e-01 -9.882e-03 / CHEB/ 6.844e+00 1.470e+00 1.590e-01 -4.070e-02 / CHEB/ -3.937e-01 1.225e-01 1.108e-01 2.793e-02 / CHEB/ -1.860e-01 -1.689e-02 2.704e-02 6.741e-03 / CHEB/ -1.174e-01 3.888e-02 1.273e-02 -1.679e-03 / CHEB/ -8.952e-02 2.422e-02 7.213e-03 2.191e-03 / | |||||||||||||||||||
| 37227. | ![]() |
⇔ | + ![]() |
PDepNetwork #2558 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.19
S298 (cal/mol*K) = 46.36 G298 (kcal/mol) = -14.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2558 ! Flux pairs: S(9115), CF2O(49); S(9115), C2H2O(215); S(9115)(+M)=CF2O(49)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.673e+00 1.389e+00 -3.272e-01 -1.042e-01 / CHEB/ 5.516e+00 4.134e-01 2.051e-01 4.966e-02 / CHEB/ -4.190e-01 1.536e-01 8.340e-02 2.716e-02 / CHEB/ -2.789e-01 1.925e-02 1.622e-02 1.058e-02 / CHEB/ -1.557e-01 -8.335e-03 -1.139e-03 2.786e-03 / CHEB/ -5.285e-02 -3.104e-03 -1.713e-03 -4.131e-04 / | |||||||||||||||||||
| 37263. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.66
S298 (cal/mol*K) = -2.73 G298 (kcal/mol) = 0.16 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH3O(27); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.60244, dn = +|- 0.125658, dEa = +|- 0.683827 kJ/molMatched reaction 3567 CF3-2 + CH4O-2 <=> CHF3-2 + CH3O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_7R!H-u0_7R!H->C] ! family: H_Abstraction CF3(45)+CH3OH(26)=CHF3(42)+CH3O(27) 2.309050e-05 4.555 3.615 | |||||||||||||||||||
| 37264. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -0.37 G298 (kcal/mol) = -9.63 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.10105, dn = +|- 0.0975416, dEa = +|- 0.530818 kJ/molMatched reaction 3598 CF3-2 + CH4O <=> CHF3-2 + CH3O in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH3OH(26)=CHF3(42)+CH2OH(33) 1.358060e-04 5.118 3.254 | |||||||||||||||||||
| 31664. | + ![]() |
⇔ | ![]() |
PDepNetwork #1574 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = -43.40 G298 (kcal/mol) = -67.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1574 ! Flux pairs: CH2Br(969), S(5929); S(4420), S(5929); CH2Br(969)+S(4420)(+M)=S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.242e+01 -3.954e-01 -1.622e-01 7.088e-02 / CHEB/ -2.868e-01 1.035e+00 -1.110e-01 -9.256e-02 / CHEB/ -4.154e-01 4.330e-01 1.575e-02 -1.577e-02 / CHEB/ -2.846e-01 1.459e-01 3.560e-02 9.641e-03 / CHEB/ -1.374e-01 2.128e-02 1.922e-02 5.429e-03 / CHEB/ -4.533e-02 -5.916e-03 4.649e-03 -1.372e-03 / | |||||||||||||||||||
| 38085. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2616 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2616 ! Flux pairs: S(5929), S(5929); O2(157), O2(4); O2(157)+S(5929)(+M)=O2(4)+S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.037e+00 -6.365e-03 -4.417e-03 -2.440e-03 / CHEB/ 3.275e+00 2.052e-03 1.419e-03 7.801e-04 / CHEB/ 1.874e-01 -7.772e-04 -5.373e-04 -2.949e-04 / CHEB/ 3.898e-02 2.455e-04 1.692e-04 9.244e-05 / CHEB/ 4.150e-03 1.279e-04 8.884e-05 4.914e-05 / CHEB/ -1.856e-03 9.061e-05 6.273e-05 3.452e-05 / DUPLICATE | |||||||||||||||||||
| 38134. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2615 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 37.67
S298 (cal/mol*K) = 7.69 G298 (kcal/mol) = 35.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2615 ! Flux pairs: S(5929), S(985); O2(157), CH2Br(969); O2(157)+S(5929)(+M)=CH2Br(969)+S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.078e+00 -2.417e-02 -1.659e-02 -8.996e-03 / CHEB/ 1.365e+01 1.780e-02 1.212e-02 6.482e-03 / CHEB/ 3.035e-01 8.347e-04 6.231e-04 3.841e-04 / CHEB/ 8.308e-02 5.170e-04 3.579e-04 1.969e-04 / CHEB/ 2.115e-02 2.290e-04 1.595e-04 8.870e-05 / CHEB/ 3.092e-03 9.578e-05 6.688e-05 3.734e-05 / | |||||||||||||||||||
| 38135. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2615 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2615 ! Flux pairs: S(5929), S(5929); O2(157), O2(4); O2(157)+S(5929)(+M)=O2(4)+S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.826e+00 -2.581e-02 -1.770e-02 -9.584e-03 / CHEB/ 4.362e+00 1.847e-02 1.255e-02 6.697e-03 / CHEB/ 2.620e-01 8.081e-04 6.077e-04 3.784e-04 / CHEB/ 7.211e-02 4.339e-04 3.006e-04 1.657e-04 / CHEB/ 1.960e-02 1.942e-04 1.353e-04 7.520e-05 / CHEB/ 3.857e-03 9.580e-05 6.673e-05 3.710e-05 / DUPLICATE | |||||||||||||||||||
| 24547. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1743 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = 6.21 G298 (kcal/mol) = -14.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1743 ! Flux pairs: C#CC(5272), S(7035); O2(157), OH(2); O2(157)+C#CC(5272)(+M)=OH(2)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.669e-01 -6.600e-03 -4.580e-03 -2.530e-03 / CHEB/ 9.054e+00 6.410e-04 4.435e-04 2.439e-04 / CHEB/ 1.665e-01 6.815e-04 4.716e-04 2.593e-04 / CHEB/ 4.136e-02 2.805e-04 1.944e-04 1.072e-04 / CHEB/ 1.009e-02 1.216e-04 8.448e-05 4.676e-05 / CHEB/ -2.081e-03 1.043e-04 7.236e-05 3.997e-05 / | |||||||||||||||||||
| 27523. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1700 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.04
S298 (cal/mol*K) = 13.78 G298 (kcal/mol) = 100.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1700 ! Flux pairs: C#CC(5272), S(7035); CO2(16), HCO(17); CO2(16)+C#CC(5272)(+M)=HCO(17)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.877e+01 -3.288e-01 -1.713e-01 -4.981e-02 / CHEB/ 3.416e+01 3.108e-01 1.468e-01 2.817e-02 / CHEB/ -4.954e-03 3.150e-02 2.739e-02 1.764e-02 / CHEB/ -7.372e-02 -2.820e-02 -1.150e-02 3.329e-04 / CHEB/ -5.981e-02 -1.605e-02 -1.003e-02 -4.250e-03 / CHEB/ -2.831e-02 6.940e-04 -9.194e-04 -1.614e-03 / | |||||||||||||||||||
| 34923. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2284 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.53
S298 (cal/mol*K) = -0.90 G298 (kcal/mol) = 20.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2284 ! Flux pairs: C3H3(6822), S(7035); O2(4), O(9); O2(4)+C3H3(6822)(+M)=O(9)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.602e+00 -7.634e-02 -4.902e-02 -2.355e-02 / CHEB/ 7.035e+00 8.279e-02 5.229e-02 2.430e-02 / CHEB/ 8.693e-02 -8.990e-03 -4.960e-03 -1.615e-03 / CHEB/ 4.104e-02 -1.826e-03 -1.365e-03 -8.320e-04 / CHEB/ 1.273e-02 1.506e-03 1.081e-03 6.250e-04 / CHEB/ 2.122e-03 1.040e-03 7.466e-04 4.345e-04 / | |||||||||||||||||||
| 34941. | + ![]() |
⇔ | + ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.11
S298 (cal/mol*K) = -1.16 G298 (kcal/mol) = -32.76 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(6822), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_N-3R->C_N-2R!H->O_4R!H-u0_N-4R!H->S_3OS->O_N-Sp-2CNS=1R!H HO2(13)+C3H3(6822)=OH(2)+S(7035) 5.200000e+11 0.000 6.025 | |||||||||||||||||||
| 38254. | ![]() |
⇔ | + ![]() |
PDepNetwork #2641 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.60
S298 (cal/mol*K) = 28.85 G298 (kcal/mol) = 90.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2641 ! Flux pairs: S(7035), O(9); S(7035), C3H3(6822); S(7035)(+M)=O(9)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.961e+01 1.990e+00 -6.919e-03 -3.790e-03 / CHEB/ 3.098e+01 1.181e-02 8.139e-03 4.442e-03 / CHEB/ -1.497e-01 -1.965e-03 -1.335e-03 -7.115e-04 / CHEB/ -2.896e-02 -5.545e-04 -3.886e-04 -2.181e-04 / CHEB/ 8.204e-03 2.544e-04 1.732e-04 9.257e-05 / CHEB/ 3.268e-02 -2.177e-04 -1.497e-04 -8.142e-05 / | |||||||||||||||||||
| 34897. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2285 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.56
S298 (cal/mol*K) = -0.15 G298 (kcal/mol) = -43.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2285 ! Flux pairs: C3H3(6822), C3H2O(285); O2(4), OH(2); O2(4)+C3H3(6822)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.070e+00 -9.177e-02 -5.826e-02 -2.739e-02 / CHEB/ 7.039e+00 1.122e-01 6.952e-02 3.106e-02 / CHEB/ 3.081e-01 -2.394e-02 -1.305e-02 -4.105e-03 / CHEB/ 1.226e-01 -4.388e-03 -3.569e-03 -2.399e-03 / CHEB/ 4.821e-02 3.317e-03 2.082e-03 9.429e-04 / CHEB/ 1.688e-02 1.708e-03 1.239e-03 7.311e-04 / DUPLICATE | |||||||||||||||||||
| 34930. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2284 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.56
S298 (cal/mol*K) = -0.15 G298 (kcal/mol) = -43.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2284 ! Flux pairs: C3H3(6822), C3H2O(285); O2(4), OH(2); O2(4)+C3H3(6822)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.363e+00 -2.594e-01 -1.268e-01 -3.159e-02 / CHEB/ 5.373e+00 3.307e-01 1.525e-01 2.974e-02 / CHEB/ 6.750e-01 -5.858e-02 -1.610e-02 6.476e-03 / CHEB/ 1.913e-01 -2.728e-02 -1.731e-02 -6.912e-03 / CHEB/ 3.068e-02 5.450e-03 1.666e-03 -7.313e-04 / CHEB/ 1.218e-03 6.727e-03 4.062e-03 1.621e-03 / DUPLICATE | |||||||||||||||||||
| 36643. | ![]() |
⇔ | + ![]() |
PDepNetwork #2521 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = 34.03 G298 (kcal/mol) = -33.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2521 ! Flux pairs: S(8847), OH(2); S(8847), C3H2O(285); S(8847)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.676e+00 1.892e+00 -6.757e-02 -3.104e-02 / CHEB/ 1.201e+01 1.251e-01 7.611e-02 3.266e-02 / CHEB/ 2.310e-02 -2.383e-02 -1.219e-02 -2.966e-03 / CHEB/ 3.642e-02 -4.086e-03 -3.439e-03 -2.378e-03 / CHEB/ -1.945e-02 3.738e-03 2.321e-03 1.024e-03 / CHEB/ -4.302e-02 2.281e-03 1.613e-03 9.165e-04 / | |||||||||||||||||||
| 37009. | ![]() |
⇔ | + ![]() |
PDepNetwork #2547 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.96
S298 (cal/mol*K) = 36.76 G298 (kcal/mol) = -42.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2547 ! Flux pairs: S(9794), OH(2); S(9794), C3H2O(285); S(9794)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.229e+00 1.870e+00 -8.275e-02 -3.942e-02 / CHEB/ 9.880e+00 1.299e-01 7.961e-02 3.472e-02 / CHEB/ -3.501e-02 -2.098e-02 -1.027e-02 -1.962e-03 / CHEB/ -1.179e-01 1.522e-03 3.505e-04 -3.789e-04 / CHEB/ -7.083e-02 6.882e-03 4.471e-03 2.183e-03 / CHEB/ -9.555e-03 1.855e-03 1.340e-03 7.857e-04 / | |||||||||||||||||||
| 38250. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.45
S298 (cal/mol*K) = 1.01 G298 (kcal/mol) = -10.75 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(7035)=HO2(13)+C3H2O(285) 2.053736e+12 0.224 18.136 | |||||||||||||||||||
| 51926. | + ![]() |
⇔ | ![]() |
PDepNetwork #3187 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.72
S298 (cal/mol*K) = -22.70 G298 (kcal/mol) = -31.95 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3187 ! Flux pairs: H(8), S(7035); C3H2O(285), S(7035); H(8)+C3H2O(285)(+M)=S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.098e+01 1.310e+00 -2.405e-01 -1.241e-02 / CHEB/ 7.006e-01 5.736e-01 1.433e-01 -3.179e-02 / CHEB/ -3.678e-01 9.932e-02 6.588e-02 1.731e-02 / CHEB/ -1.175e-01 -1.969e-02 5.938e-03 1.176e-02 / CHEB/ -1.073e-02 -2.595e-02 -9.597e-03 1.463e-03 / CHEB/ 1.684e-02 -1.052e-02 -6.663e-03 -2.098e-03 / | |||||||||||||||||||
| 38407. | ![]() |
⇔ | + ![]() |
PDepNetwork #2644 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 29.68 G298 (kcal/mol) = -12.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), CO(15); C3H2O(285), C2H2(23); C3H2O(285)(+M)=CO(15)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.505e+01 2.678e-01 -5.509e-02 3.284e-03 / CHEB/ 2.222e+01 4.622e-01 -8.384e-02 7.517e-04 / CHEB/ -2.281e-01 3.009e-01 -3.295e-02 -7.180e-03 / CHEB/ -1.900e-01 1.477e-01 3.239e-03 -7.834e-03 / CHEB/ -1.029e-01 5.112e-02 1.400e-02 -3.172e-03 / CHEB/ -4.650e-02 7.771e-03 1.029e-02 9.235e-04 / | |||||||||||||||||||
| 38395. | + ![]() |
⇔ | + ![]() |
PDepNetwork #92 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 117.65
S298 (cal/mol*K) = 9.36 G298 (kcal/mol) = 114.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #92 ! Flux pairs: C2H2(23), C2H(22); CO(15), HCO(17); CO(15)+C2H2(23)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.312e+01 -2.621e-01 -1.462e-01 -5.113e-02 / CHEB/ 3.773e+01 2.389e-01 1.235e-01 3.381e-02 / CHEB/ -7.543e-02 2.701e-02 2.265e-02 1.492e-02 / CHEB/ -4.986e-02 -6.046e-03 -1.659e-03 1.341e-03 / CHEB/ -2.385e-02 -6.841e-03 -4.145e-03 -1.704e-03 / CHEB/ -1.058e-02 -3.378e-03 -2.348e-03 -1.287e-03 / | |||||||||||||||||||
| 38408. | ![]() |
⇔ | + ![]() |
PDepNetwork #2644 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 114.10
S298 (cal/mol*K) = 39.04 G298 (kcal/mol) = 102.47 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), HCO(17); C3H2O(285), C2H(22); C3H2O(285)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.129e+01 1.725e+00 -1.533e-01 -5.366e-02 / CHEB/ 3.537e+01 2.313e-01 1.179e-01 3.049e-02 / CHEB/ -4.859e-01 2.927e-02 2.342e-02 1.465e-02 / CHEB/ -2.173e-01 -2.743e-03 3.763e-04 2.220e-03 / CHEB/ -8.108e-02 -5.303e-03 -3.020e-03 -1.038e-03 / CHEB/ -2.359e-02 -3.233e-03 -2.142e-03 -1.079e-03 / | |||||||||||||||||||
| 38474. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.49
S298 (cal/mol*K) = -0.91 G298 (kcal/mol) = -65.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 H(8)+S(7035)=H2(10)+C3H2O(285) 4.000000e+13 0.000 0.000 | |||||||||||||||||||
| 38500. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.89
S298 (cal/mol*K) = -4.99 G298 (kcal/mol) = -70.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(7035)=CH3(19)+C3H2O(285) 6.020000e+13 -0.000 0.000 | |||||||||||||||||||
| 38519. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.59
S298 (cal/mol*K) = -6.04 G298 (kcal/mol) = -47.79 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(7035)=CH2O(20)+C3H2O(285) 6.666660e+11 0.000 0.369 | |||||||||||||||||||
| 38533. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.62
S298 (cal/mol*K) = -7.68 G298 (kcal/mol) = -92.33 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(7035)=C2H2(23)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 38555. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.61
S298 (cal/mol*K) = -3.52 G298 (kcal/mol) = -66.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(7035)=CH2CO(28)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 38578. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -8.15 G298 (kcal/mol) = -69.30 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(7035)=C2H4(30)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 38585. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -6.61 G298 (kcal/mol) = -64.29 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(7035)=CH4(3)+C3H2O(285) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 38589. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.05
S298 (cal/mol*K) = -3.59 G298 (kcal/mol) = -78.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(7035)=H2O(5)+C3H2O(285) 7.071060e+13 0.000 4.345 | |||||||||||||||||||
| 38593. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.69
S298 (cal/mol*K) = 0.94 G298 (kcal/mol) = -48.97 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(7035)=HBR(92)+C3H2O(285) 3.976960e+09 1.243 0.000 | |||||||||||||||||||
| 38645. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.46
S298 (cal/mol*K) = -9.31 G298 (kcal/mol) = -58.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(7035)=CBr(425)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 38653. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.40
S298 (cal/mol*K) = -1.12 G298 (kcal/mol) = -97.06 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 F(37)+S(7035)=HF(38)+C3H2O(285) 1.000000e+14 -0.000 0.000 | |||||||||||||||||||
| 38732. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.30
S298 (cal/mol*K) = -6.36 G298 (kcal/mol) = -51.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(7035)=C3H2O(285)+C#CC(5272) 1.359246e+18 -1.804 2.321 | |||||||||||||||||||
| 39305. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2721 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2721 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.447e+00 -5.298e-03 -3.671e-03 -2.023e-03 / CHEB/ 2.739e+00 3.638e-03 2.509e-03 1.373e-03 / CHEB/ 1.303e-01 -7.855e-04 -5.370e-04 -2.894e-04 / CHEB/ 3.129e-02 1.620e-04 1.103e-04 5.898e-05 / CHEB/ 5.022e-03 8.086e-05 5.624e-05 3.119e-05 / CHEB/ -2.007e-03 4.835e-05 3.364e-05 1.866e-05 / DUPLICATE | |||||||||||||||||||
| 39748. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2685 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 67.61
S298 (cal/mol*K) = 3.52 G298 (kcal/mol) = 66.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2685 ! Flux pairs: C3H2O(285), S(7035); CH2CO(28), HCCO(21); CH2CO(28)+C3H2O(285)(+M)=HCCO(21)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.955e+01 -2.472e-02 -1.696e-02 -9.189e-03 / CHEB/ 3.065e+01 1.819e-02 1.238e-02 6.621e-03 / CHEB/ -5.528e-02 1.428e-03 1.030e-03 6.049e-04 / CHEB/ -4.377e-02 7.132e-04 4.952e-04 2.739e-04 / CHEB/ -3.295e-02 2.975e-04 2.073e-04 1.154e-04 / CHEB/ -1.919e-02 9.424e-05 6.617e-05 3.726e-05 / | |||||||||||||||||||
| 39798. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2719 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2719 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.078e+01 -1.254e-03 -8.724e-04 -4.838e-04 / CHEB/ 1.822e+01 -6.993e-04 -4.861e-04 -2.693e-04 / CHEB/ 7.904e-02 -4.212e-04 -2.928e-04 -1.622e-04 / CHEB/ -1.126e-02 -3.543e-05 -2.463e-05 -1.365e-05 / CHEB/ -2.270e-02 4.355e-05 3.026e-05 1.675e-05 / CHEB/ -1.905e-02 6.746e-05 4.686e-05 2.593e-05 / DUPLICATE | |||||||||||||||||||
| 39832. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2718 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2718 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.055e-01 -2.609e-02 -1.790e-02 -9.701e-03 / CHEB/ 7.785e+00 1.674e-02 1.137e-02 6.062e-03 / CHEB/ 3.431e-01 3.570e-04 2.901e-04 1.987e-04 / CHEB/ 1.077e-01 2.835e-04 1.951e-04 1.063e-04 / CHEB/ 3.704e-02 1.381e-04 9.580e-05 5.287e-05 / CHEB/ 1.305e-02 6.704e-05 4.655e-05 2.574e-05 / DUPLICATE | |||||||||||||||||||
| 40309. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2720 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2720 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -1.343e-01 -8.087e-02 -3.411e-02 / CHEB/ 9.689e-01 1.263e-01 7.368e-02 2.880e-02 / CHEB/ 2.237e-01 1.816e-02 1.219e-02 6.361e-03 / CHEB/ 5.214e-02 -6.159e-03 -2.867e-03 -4.081e-04 / CHEB/ 3.697e-03 -9.776e-03 -5.606e-03 -2.099e-03 / CHEB/ -3.218e-03 -1.844e-03 -1.408e-03 -8.657e-04 / DUPLICATE | |||||||||||||||||||
| 41302. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.03
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -69.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(7035)=2-BTP(1)+C3H2O(285) 1.359246e+18 -1.804 0.464 | |||||||||||||||||||
| 41342. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2794 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2794 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.166e+01 -2.550e-02 -1.749e-02 -9.479e-03 / CHEB/ 1.990e+01 1.772e-02 1.205e-02 6.435e-03 / CHEB/ 2.593e-01 9.934e-04 7.313e-04 4.421e-04 / CHEB/ 4.290e-02 7.103e-04 4.909e-04 2.695e-04 / CHEB/ -2.180e-03 4.063e-04 2.819e-04 1.556e-04 / CHEB/ -1.043e-02 2.203e-04 1.530e-04 8.471e-05 / DUPLICATE | |||||||||||||||||||
| 41402. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2793 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2793 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.120e+01 -2.345e-02 -1.611e-02 -8.745e-03 / CHEB/ 1.949e+01 1.636e-02 1.114e-02 5.968e-03 / CHEB/ 2.654e-01 7.969e-04 5.890e-04 3.581e-04 / CHEB/ 5.148e-02 4.276e-04 2.969e-04 1.642e-04 / CHEB/ 4.285e-03 2.581e-04 1.792e-04 9.903e-05 / CHEB/ -6.749e-03 1.597e-04 1.109e-04 6.132e-05 / DUPLICATE | |||||||||||||||||||
| 41464. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2792 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2792 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.315e+01 -1.948e-02 -1.340e-02 -7.294e-03 / CHEB/ 2.105e+01 1.474e-02 1.008e-02 5.428e-03 / CHEB/ 2.510e-01 5.819e-04 4.324e-04 2.649e-04 / CHEB/ 6.425e-02 -4.179e-05 -2.642e-05 -1.221e-05 / CHEB/ 2.034e-02 -2.168e-05 -1.494e-05 -8.148e-06 / CHEB/ 5.731e-03 3.246e-06 2.282e-06 1.288e-06 / DUPLICATE | |||||||||||||||||||
| 41520. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2791 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2791 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.391e+01 -2.511e-02 -1.721e-02 -9.311e-03 / CHEB/ 2.137e+01 2.038e-02 1.386e-02 7.405e-03 / CHEB/ 2.004e-01 8.197e-04 6.265e-04 3.985e-04 / CHEB/ 2.957e-02 2.604e-04 1.822e-04 1.022e-04 / CHEB/ -1.609e-04 7.935e-05 5.588e-05 3.161e-05 / CHEB/ -5.109e-03 3.293e-05 2.309e-05 1.298e-05 / DUPLICATE | |||||||||||||||||||
| 41571. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2790 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2790 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.115e+01 -2.542e-02 -1.744e-02 -9.451e-03 / CHEB/ 2.058e+01 1.748e-02 1.189e-02 6.350e-03 / CHEB/ 2.506e-01 1.068e-03 7.815e-04 4.683e-04 / CHEB/ 3.436e-02 8.210e-04 5.672e-04 3.111e-04 / CHEB/ -9.766e-03 5.020e-04 3.480e-04 1.919e-04 / CHEB/ -1.630e-02 2.856e-04 1.983e-04 1.096e-04 / DUPLICATE | |||||||||||||||||||
| 41627. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2789 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2789 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+01 -2.822e-02 -1.934e-02 -1.046e-02 / CHEB/ 1.992e+01 1.833e-02 1.243e-02 6.602e-03 / CHEB/ 2.787e-01 4.947e-04 3.933e-04 2.627e-04 / CHEB/ 6.523e-02 4.083e-04 2.811e-04 1.533e-04 / CHEB/ 1.522e-02 2.448e-04 1.694e-04 9.319e-05 / CHEB/ 1.253e-03 1.447e-04 1.002e-04 5.522e-05 / DUPLICATE | |||||||||||||||||||
| 41686. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2788 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2788 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.258e+01 -2.436e-02 -1.673e-02 -9.077e-03 / CHEB/ 2.100e+01 1.616e-02 1.100e-02 5.881e-03 / CHEB/ 3.528e-01 5.480e-04 4.181e-04 2.654e-04 / CHEB/ 8.577e-02 4.421e-04 3.051e-04 1.670e-04 / CHEB/ 2.049e-02 2.675e-04 1.853e-04 1.021e-04 / CHEB/ 2.000e-03 1.626e-04 1.127e-04 6.213e-05 / DUPLICATE | |||||||||||||||||||
| 41738. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2787 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2787 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.249e+01 -2.673e-02 -1.831e-02 -9.893e-03 / CHEB/ 2.103e+01 2.080e-02 1.414e-02 7.541e-03 / CHEB/ 1.442e-01 2.217e-03 1.585e-03 9.184e-04 / CHEB/ -3.200e-02 1.274e-03 8.823e-04 4.859e-04 / CHEB/ -4.307e-02 4.459e-04 3.114e-04 1.739e-04 / CHEB/ -2.748e-02 -5.838e-06 -1.663e-06 1.267e-06 / DUPLICATE | |||||||||||||||||||
| 42101. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2777 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 53.30
S298 (cal/mol*K) = 6.36 G298 (kcal/mol) = 51.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2777 ! Flux pairs: C3H2O(285), S(7035); C#CC(5272), C3H3(6822); C3H2O(285)+C#CC(5272)(+M)=C3H3(6822)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.777e+01 -2.351e-02 -1.614e-02 -8.756e-03 / CHEB/ 2.996e+01 1.733e-02 1.181e-02 6.332e-03 / CHEB/ -7.400e-02 1.602e-03 1.146e-03 6.640e-04 / CHEB/ -6.917e-02 8.993e-04 6.237e-04 3.443e-04 / CHEB/ -5.297e-02 3.954e-04 2.754e-04 1.530e-04 / CHEB/ -3.329e-02 1.218e-04 8.554e-05 4.817e-05 / | |||||||||||||||||||
| 42558. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2700 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 179.82
S298 (cal/mol*K) = 0.81 G298 (kcal/mol) = 179.58 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2700 ! Flux pairs: C3H2O(285), S(8847); CH2CO(28), C2H(22); CH2CO(28)+C3H2O(285)(+M)=C2H(22)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.547e+01 -3.960e-05 -2.756e-05 -1.530e-05 / CHEB/ 5.965e+01 -6.964e-05 -4.847e-05 -2.691e-05 / CHEB/ 5.809e-01 -4.963e-05 -3.454e-05 -1.918e-05 / CHEB/ 2.027e-01 -3.036e-05 -2.113e-05 -1.173e-05 / CHEB/ 7.915e-02 -1.736e-05 -1.209e-05 -6.709e-06 / CHEB/ 3.153e-02 -1.008e-05 -7.017e-06 -3.895e-06 / | |||||||||||||||||||
| 42761. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2800 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2800 ! Flux pairs: S(1538), S(1538); O2(157), O2(4); O2(157)+S(1538)(+M)=O2(4)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.298e+01 -3.598e-04 -2.504e-04 -1.390e-04 / CHEB/ 1.957e+01 -2.474e-04 -1.721e-04 -9.550e-05 / CHEB/ 6.320e-02 -1.274e-04 -8.861e-05 -4.917e-05 / CHEB/ -8.876e-03 -4.179e-05 -2.907e-05 -1.612e-05 / CHEB/ -1.012e-02 -1.546e-05 -1.075e-05 -5.959e-06 / CHEB/ -2.999e-03 -6.409e-06 -4.457e-06 -2.470e-06 / DUPLICATE | |||||||||||||||||||
| 42786. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2799 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2799 ! Flux pairs: S(1538), S(1538); O2(157), O2(4); O2(157)+S(1538)(+M)=O2(4)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.260e-01 -2.793e-02 -1.914e-02 -1.035e-02 / CHEB/ 8.506e+00 1.817e-02 1.232e-02 6.548e-03 / CHEB/ 3.468e-01 3.565e-04 2.980e-04 2.106e-04 / CHEB/ 1.080e-01 3.045e-04 2.094e-04 1.140e-04 / CHEB/ 3.646e-02 1.637e-04 1.134e-04 6.245e-05 / CHEB/ 1.234e-02 8.305e-05 5.764e-05 3.186e-05 / DUPLICATE | |||||||||||||||||||
| 42865. | + ![]() |
⇔ | + ![]() |
PDepNetwork #234 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 83.82
S298 (cal/mol*K) = 6.66 G298 (kcal/mol) = 81.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #234 ! Flux pairs: C2H2(23), C2H3(29); CH3(19), CH2(S)(25); CH3(19)+C2H2(23)(+M)=CH2(S)(25)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.079e+01 -1.169e-03 -8.133e-04 -4.511e-04 / CHEB/ 2.693e+01 9.747e-04 6.777e-04 3.757e-04 / CHEB/ -1.107e-01 8.089e-05 5.636e-05 3.135e-05 / CHEB/ -4.843e-02 -8.359e-05 -5.812e-05 -3.221e-05 / CHEB/ -2.095e-02 -6.214e-05 -4.323e-05 -2.399e-05 / CHEB/ -1.023e-02 -1.868e-05 -1.301e-05 -7.228e-06 / | |||||||||||||||||||
| 42866. | + ![]() |
⇔ | + ![]() |
PDepNetwork #234 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.79
S298 (cal/mol*K) = -7.97 G298 (kcal/mol) = 9.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #234 ! Flux pairs: C2H2(23), C#CC(5272); CH3(19), H(8); CH3(19)+C2H2(23)(+M)=H(8)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.876e+00 -8.142e-01 -1.576e-01 8.821e-03 / CHEB/ 4.873e+00 9.078e-01 1.058e-01 -3.565e-02 / CHEB/ 1.504e-01 1.889e-02 8.779e-02 1.983e-02 / CHEB/ 2.162e-02 -9.664e-02 -1.382e-02 1.488e-02 / CHEB/ 1.843e-02 -3.373e-02 -2.440e-02 -3.985e-03 / CHEB/ 1.618e-02 2.845e-03 -6.072e-03 -5.505e-03 / | |||||||||||||||||||
| 43118. | ![]() |
⇔ | + ![]() |
PDepNetwork #2811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.85
S298 (cal/mol*K) = 29.49 G298 (kcal/mol) = -50.64 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), CO(15); S(10637), C2H2(23); S(10637)(+M)=CO(15)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.956e+00 3.077e-01 -8.350e-02 -9.170e-03 / CHEB/ 1.072e+01 5.593e-01 -1.021e-01 -8.255e-03 / CHEB/ 1.720e-01 3.428e-01 -3.810e-02 -1.573e-02 / CHEB/ -2.943e-02 1.487e-01 5.346e-03 -1.242e-02 / CHEB/ -7.618e-02 3.757e-02 1.609e-02 -3.671e-03 / CHEB/ -6.866e-02 -4.792e-03 9.757e-03 1.854e-03 / | |||||||||||||||||||
| 43062. | ![]() |
⇔ | ![]() |
PDepNetwork #2811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.31
S298 (cal/mol*K) = -0.19 G298 (kcal/mol) = -38.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), C3H2O(285); S(10637)(+M)=C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.785e+00 1.570e+00 -2.065e-01 -4.229e-02 / CHEB/ 2.662e+00 2.781e-01 8.143e-02 1.304e-03 / CHEB/ -2.473e-01 7.103e-02 5.363e-03 -5.419e-04 / CHEB/ -4.522e-02 2.396e-02 -1.006e-02 -2.852e-03 / CHEB/ -2.522e-02 2.334e-02 -5.702e-03 -2.411e-03 / CHEB/ -2.958e-02 2.005e-02 -1.292e-03 -9.589e-04 / | |||||||||||||||||||
| 43056. | + ![]() |
⇔ | + ![]() |
PDepNetwork #92 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81 G298 (kcal/mol) = 42.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #92 ! Flux pairs: C2H2(23), H2CC(24); CO(15), CO(15); CO(15)+C2H2(23)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.431e+01 -3.133e-01 -1.688e-01 -5.441e-02 / CHEB/ 3.725e+01 2.709e-01 1.294e-01 2.576e-02 / CHEB/ 6.331e-02 1.389e-02 1.641e-02 1.294e-02 / CHEB/ -1.991e-02 -1.942e-02 -9.492e-03 -1.683e-03 / CHEB/ -1.939e-02 -1.359e-02 -8.609e-03 -3.915e-03 / CHEB/ -1.116e-02 -5.617e-03 -3.964e-03 -2.221e-03 / | |||||||||||||||||||
| 43058. | ![]() |
⇔ | + ![]() |
PDepNetwork #2644 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 40.45
S298 (cal/mol*K) = 34.48 G298 (kcal/mol) = 30.17 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), CO(15); C3H2O(285), H2CC(24); C3H2O(285)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.243e+01 1.668e+00 -1.787e-01 -5.740e-02 / CHEB/ 3.478e+01 2.622e-01 1.222e-01 2.117e-02 / CHEB/ -3.833e-01 1.794e-02 1.779e-02 1.246e-02 / CHEB/ -1.989e-01 -1.547e-02 -7.040e-03 -6.302e-04 / CHEB/ -7.985e-02 -1.260e-02 -7.706e-03 -3.240e-03 / CHEB/ -2.463e-02 -6.305e-03 -4.222e-03 -2.167e-03 / | |||||||||||||||||||
| 43060. | ![]() |
⇔ | + ![]() |
PDepNetwork #2811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.14
S298 (cal/mol*K) = 34.29 G298 (kcal/mol) = -8.08 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), CO(15); S(10637), H2CC(24); S(10637)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.791e+01 1.802e+00 -9.409e-02 -1.820e-02 / CHEB/ 2.352e+01 1.841e-01 7.419e-02 -9.222e-05 / CHEB/ 2.446e-01 -1.293e-02 -1.278e-03 3.959e-03 / CHEB/ 1.155e-01 -1.991e-02 -1.009e-02 -2.262e-03 / CHEB/ 2.776e-02 -1.005e-02 -6.341e-03 -2.827e-03 / CHEB/ -1.125e-02 -2.930e-03 -2.221e-03 -1.361e-03 / | |||||||||||||||||||
| 43119. | ![]() |
⇔ | + ![]() |
PDepNetwork #2811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 75.79
S298 (cal/mol*K) = 38.84 G298 (kcal/mol) = 64.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), HCO(17); S(10637), C2H(22); S(10637)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.721e+01 1.714e+00 -1.612e-01 -5.831e-02 / CHEB/ 2.360e+01 2.153e-01 1.072e-01 2.493e-02 / CHEB/ -1.561e-01 1.450e-02 1.371e-02 9.764e-03 / CHEB/ -6.499e-02 -1.329e-02 -6.629e-03 -1.359e-03 / CHEB/ -5.271e-02 -1.121e-02 -6.963e-03 -3.073e-03 / CHEB/ -4.516e-02 -5.880e-03 -3.899e-03 -1.976e-03 / | |||||||||||||||||||
| 43127. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -5.93 G298 (kcal/mol) = -65.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(7035)=CHF3(42)+C3H2O(285) 4.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 31660. | + ![]() |
⇔ | ![]() |
PDepNetwork #1574 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -41.32 G298 (kcal/mol) = -62.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1574 ! Flux pairs: CH2Br(969), S(5927); S(4420), S(5927); CH2Br(969)+S(4420)(+M)=S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.287e+01 5.594e-01 -1.049e-01 -8.205e-03 / CHEB/ -7.552e-01 4.378e-01 1.132e-02 -6.135e-03 / CHEB/ -4.296e-01 2.735e-01 -2.715e-02 1.829e-02 / CHEB/ -2.391e-01 1.384e-01 -1.385e-02 -2.192e-03 / CHEB/ -1.215e-01 4.860e-02 7.208e-03 -1.067e-02 / CHEB/ -5.947e-02 8.107e-03 1.336e-02 -4.842e-03 / | |||||||||||||||||||
| 43265. | ![]() |
⇔ | ![]() |
PDepNetwork #2812 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -2.07 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), S(5929); S(5927)(+M)=S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.001e+00 3.077e-01 -7.043e-02 2.013e-03 / CHEB/ 1.111e+01 5.436e-01 -1.162e-01 1.645e-04 / CHEB/ -3.417e-01 3.710e-01 -6.070e-02 -6.764e-03 / CHEB/ -2.167e-01 1.876e-01 -1.029e-02 -9.187e-03 / CHEB/ -1.106e-01 6.125e-02 1.328e-02 -5.419e-03 / CHEB/ -4.899e-02 5.133e-03 1.309e-02 2.330e-04 / | |||||||||||||||||||
| 43899. | + ![]() |
⇔ | + ![]() |
PDepNetwork #320 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49 G298 (kcal/mol) = 58.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #320 ! Flux pairs: CH3O(27), CH3O2(428); O2(4), O(9); O2(4)+CH3O(27)(+M)=O(9)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.113e+01 -5.629e-05 -3.918e-05 -2.176e-05 / CHEB/ 1.885e+01 4.847e-05 3.374e-05 1.873e-05 / CHEB/ 1.252e-01 5.179e-06 3.605e-06 2.002e-06 / CHEB/ 4.392e-02 -1.031e-06 -7.176e-07 -3.984e-07 / CHEB/ 1.706e-02 -4.722e-06 -3.287e-06 -1.825e-06 / CHEB/ 7.120e-03 -8.742e-07 -6.085e-07 -3.379e-07 / | |||||||||||||||||||
| 44167. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.45
S298 (cal/mol*K) = -3.20 G298 (kcal/mol) = -65.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(7035)=CH3OH(26)+C3H2O(285) 2.490260e+17 -1.636 0.971 | |||||||||||||||||||
| 44171. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.36
S298 (cal/mol*K) = -5.56 G298 (kcal/mol) = -55.71 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(7035)=CH3OH(26)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 44216. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.04
S298 (cal/mol*K) = -8.01 G298 (kcal/mol) = -59.65 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(7035)=C2H6(31)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 44502. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -6.99 G298 (kcal/mol) = -60.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(7035)=CH2F2(41)+C3H2O(285) 4.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 46148. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.80
S298 (cal/mol*K) = -3.42 G298 (kcal/mol) = -47.78 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(7035)=H2O2(14)+C3H2O(285) 2.490260e+17 -1.636 3.246 | |||||||||||||||||||
| 46425. | + ![]() |
⇔ | ![]() |
PDepNetwork #1415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.10
S298 (cal/mol*K) = -32.90 G298 (kcal/mol) = -35.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: O(9), S(160); S(161), S(160); O(9)+S(161)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.513e+00 1.975e+00 -1.730e-02 -9.440e-03 / CHEB/ 5.396e+00 2.325e-02 1.596e-02 8.657e-03 / CHEB/ -4.932e-01 4.887e-04 3.816e-04 2.495e-04 / CHEB/ -2.449e-01 -8.131e-05 -5.517e-05 -2.931e-05 / CHEB/ -1.113e-01 -8.233e-05 -5.671e-05 -3.094e-05 / CHEB/ -4.591e-02 -8.004e-05 -5.532e-05 -3.035e-05 / | |||||||||||||||||||
| 46427. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), S(200); O(9), O(9); O(9)+S(161)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.121e+01 -8.217e-03 -5.687e-03 -3.128e-03 / CHEB/ 1.958e+01 8.327e-03 5.751e-03 3.152e-03 / CHEB/ 3.723e-01 -4.102e-04 -2.734e-04 -1.408e-04 / CHEB/ 1.295e-01 -3.087e-04 -2.146e-04 -1.189e-04 / CHEB/ 4.866e-02 -9.700e-05 -6.777e-05 -3.786e-05 / CHEB/ 1.920e-02 -1.260e-05 -8.904e-06 -5.065e-06 / | |||||||||||||||||||
| 46430. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1415 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -102.52
S298 (cal/mol*K) = 9.97 G298 (kcal/mol) = -105.49 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), S(1538); O(9), CH2O(20); O(9)+S(161)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.388e+00 -2.411e-02 -1.661e-02 -9.060e-03 / CHEB/ 6.595e+00 2.348e-02 1.612e-02 8.751e-03 / CHEB/ 8.282e-03 2.933e-04 2.472e-04 1.763e-04 / CHEB/ -3.342e-02 -2.483e-04 -1.708e-04 -9.293e-05 / CHEB/ -1.772e-02 -2.151e-04 -1.487e-04 -8.166e-05 / CHEB/ -1.276e-03 -1.793e-04 -1.242e-04 -6.843e-05 / | |||||||||||||||||||
| 46890. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.52
S298 (cal/mol*K) = -3.56 G298 (kcal/mol) = -58.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); S(164), S(140); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(7035)=C3H2O(285)+S(140) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 8474. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.34
S298 (cal/mol*K) = -44.74 G298 (kcal/mol) = -75.01 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(814), S(2432); CH3(19), S(2432); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R CH3(19)+S(814)=S(2432) 9.139920e+14 -0.109 0.000 | |||||||||||||||||||
| 49022. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.52
S298 (cal/mol*K) = -3.36 G298 (kcal/mol) = -63.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(427)=OH(2)+S(1838) 6.000000e+13 0.000 0.000 | |||||||||||||||||||
| 49493. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = -2.69 G298 (kcal/mol) = -26.76 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(787)=C2H4(30)+S(965) 2.778420e+03 2.980 3.615 | |||||||||||||||||||
| 49756. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.24
S298 (cal/mol*K) = 4.34 G298 (kcal/mol) = -54.53 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(787), S(965); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(787)=HF(38)+S(965) 1.296666e+13 -0.000 0.000 | |||||||||||||||||||
| 51073. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2099 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 82.32
S298 (cal/mol*K) = -3.72 G298 (kcal/mol) = 83.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(4579), S(162); HO2(13), CH2(S)(25); HO2(13)+S(4579)(+M)=CH2(S)(25)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.988e+01 -1.368e-03 -9.514e-04 -5.276e-04 / CHEB/ 3.236e+01 -3.835e-05 -2.649e-05 -1.452e-05 / CHEB/ -1.265e+00 1.931e-04 1.343e-04 7.437e-05 / CHEB/ -4.140e-01 6.040e-04 4.198e-04 2.325e-04 / CHEB/ -1.523e-01 3.791e-04 2.634e-04 1.459e-04 / CHEB/ -5.958e-02 -6.071e-06 -4.184e-06 -2.285e-06 / | |||||||||||||||||||
| 51176. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.39
S298 (cal/mol*K) = -0.27 G298 (kcal/mol) = -80.31 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R F(37)+C2H2O(215)=HF(38)+HCCO(21) 2.873600e+16 -0.962 3.415 | |||||||||||||||||||
| 51186. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.78
S298 (cal/mol*K) = 2.40 G298 (kcal/mol) = -30.50 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2CO(28), HCCO(21); ! Matched reaction 3141 F + C2H2O <=> FH + C2HO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_4R!H->C_Sp-4C=3C_Ext-4C-R] ! family: H_Abstraction F(37)+CH2CO(28)=HF(38)+HCCO(21) 1.500000e+13 0.000 3.000 | |||||||||||||||||||
| 51684. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3175 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3175 ! Flux pairs: S(5927), S(5927); O2(157), O2(4); O2(157)+S(5927)(+M)=O2(4)+S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.847e+00 -3.748e-03 -2.604e-03 -1.441e-03 / CHEB/ 2.464e+00 1.285e-03 8.911e-04 4.917e-04 / CHEB/ 2.103e-01 -6.286e-04 -4.358e-04 -2.404e-04 / CHEB/ 4.218e-02 1.609e-04 1.113e-04 6.117e-05 / CHEB/ 4.129e-03 6.651e-05 4.628e-05 2.568e-05 / CHEB/ -2.430e-03 6.147e-05 4.263e-05 2.352e-05 / DUPLICATE | |||||||||||||||||||
| 51729. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3174 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = 2.77 G298 (kcal/mol) = 21.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3174 ! Flux pairs: S(5927), S(5883); O2(157), CH2Br(969); O2(157)+S(5927)(+M)=CH2Br(969)+S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.959e+00 -5.457e-02 -3.660e-02 -1.908e-02 / CHEB/ 1.211e+01 4.835e-02 3.197e-02 1.622e-02 / CHEB/ -3.770e-01 4.487e-03 3.298e-03 1.987e-03 / CHEB/ -1.560e-01 -4.212e-03 -2.669e-03 -1.245e-03 / CHEB/ -6.564e-02 2.731e-03 1.696e-03 7.584e-04 / CHEB/ -3.153e-02 -2.384e-03 -1.505e-03 -6.974e-04 / | |||||||||||||||||||
| 51730. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3174 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3174 ! Flux pairs: S(5927), S(5927); O2(157), O2(4); O2(157)+S(5927)(+M)=O2(4)+S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.031e+01 -2.041e-01 -1.146e-01 -4.155e-02 / CHEB/ 1.499e+00 2.292e-01 1.209e-01 3.638e-02 / CHEB/ 2.065e-01 -1.528e-02 1.450e-05 7.773e-03 / CHEB/ 4.812e-02 -2.071e-02 -1.154e-02 -3.746e-03 / CHEB/ 2.190e-02 6.807e-03 1.448e-03 -1.649e-03 / CHEB/ -3.687e-04 -4.915e-03 -1.663e-03 2.256e-04 / DUPLICATE | |||||||||||||||||||
| 51781. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2176 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 97.00
S298 (cal/mol*K) = 12.97 G298 (kcal/mol) = 93.14 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2176 ! Flux pairs: CH2CF2(57), CF2BR(96); BR(90), CH2(T)(18); BR(90)+CH2CF2(57)(+M)=CF2BR(96)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.330e+01 -1.673e-03 -1.163e-03 -6.447e-04 / CHEB/ 3.130e+01 -1.491e-03 -1.036e-03 -5.733e-04 / CHEB/ -3.136e-04 -4.232e-04 -2.939e-04 -1.625e-04 / CHEB/ -3.509e-02 3.250e-04 2.259e-04 1.251e-04 / CHEB/ -2.168e-02 4.251e-04 2.952e-04 1.634e-04 / CHEB/ -1.145e-02 2.017e-04 1.400e-04 7.736e-05 / | |||||||||||||||||||
| 51782. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2176 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 48.79
S298 (cal/mol*K) = 3.13 G298 (kcal/mol) = 47.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2176 ! Flux pairs: CH2CF2(57), S(125); BR(90), F(37); BR(90)+CH2CF2(57)(+M)=F(37)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.094e+01 -3.288e-03 -2.284e-03 -1.263e-03 / CHEB/ 1.970e+01 -2.469e-03 -1.712e-03 -9.449e-04 / CHEB/ 3.491e-02 -4.855e-04 -3.364e-04 -1.854e-04 / CHEB/ -1.229e-03 8.476e-04 5.878e-04 3.244e-04 / CHEB/ -4.127e-03 8.870e-04 6.146e-04 3.387e-04 / CHEB/ -2.941e-03 3.564e-04 2.466e-04 1.355e-04 / | |||||||||||||||||||
| 1581. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.75
S298 (cal/mol*K) = -10.80 G298 (kcal/mol) = -67.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(651), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(651)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 51830. | ![]() |
⇔ | ![]() |
PDepNetwork #3183 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.52
S298 (cal/mol*K) = -3.06 G298 (kcal/mol) = -0.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3183 ! Flux pairs: S(651), S(130); S(651)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.025e+00 3.957e+00 -2.940e-02 -1.583e-02 / CHEB/ 1.020e+01 -1.439e-02 -9.570e-03 -4.909e-03 / CHEB/ -7.580e-02 6.076e-03 4.100e-03 2.159e-03 / CHEB/ -2.677e-01 1.643e-02 1.098e-02 5.683e-03 / CHEB/ -1.810e-01 1.132e-02 7.522e-03 3.856e-03 / CHEB/ -3.661e-02 1.443e-03 9.593e-04 4.918e-04 / | |||||||||||||||||||
| 4230. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.47
S298 (cal/mol*K) = 1.85 G298 (kcal/mol) = -80.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R H(8)+S(651)=HBR(92)+CF3CCH(84) 4.506520e+15 -0.832 0.000 | |||||||||||||||||||
| 4832. | + ![]() |
⇔ | ![]() |
PDepNetwork #528 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.93
S298 (cal/mol*K) = -23.61 G298 (kcal/mol) = -0.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #528 ! Flux pairs: BR(90), S(651); CF3CCH(84), S(651); BR(90)+CF3CCH(84)(+M)=S(651)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.096e+01 1.361e+00 -1.529e-01 -2.170e-02 / CHEB/ -4.359e-01 5.862e-01 8.034e-02 -8.805e-03 / CHEB/ -1.252e-01 3.952e-02 4.163e-02 1.042e-02 / CHEB/ -7.851e-02 4.204e-03 1.480e-02 6.533e-03 / CHEB/ -4.536e-02 -1.102e-03 4.672e-03 3.520e-03 / CHEB/ 8.378e-04 -1.081e-02 -3.104e-03 8.048e-04 / | |||||||||||||||||||
| 5140. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.27
S298 (cal/mol*K) = -5.84 G298 (kcal/mol) = -60.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(651)=CBr(425)+CF3CCH(84) 1.916180e+15 -0.546 0.260 | |||||||||||||||||||
| 10533. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.70
S298 (cal/mol*K) = -1.52 G298 (kcal/mol) = -72.25 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(651)=CH2Br(969)+CF3CCH(84) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 21422. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1328 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.49
S298 (cal/mol*K) = 7.30 G298 (kcal/mol) = 104.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1328 ! Flux pairs: S(2407), S(651); BR(90), CH2(S)(25); BR(90)+S(2407)(+M)=CH2(S)(25)+S(651)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.911e+01 -4.045e-05 -2.816e-05 -1.563e-05 / CHEB/ 3.388e+01 -4.408e-05 -3.068e-05 -1.703e-05 / CHEB/ -9.338e-02 -5.330e-06 -3.710e-06 -2.060e-06 / CHEB/ -3.324e-02 1.450e-05 1.009e-05 5.604e-06 / CHEB/ -1.493e-02 1.218e-05 8.480e-06 4.708e-06 / CHEB/ -6.577e-03 2.038e-06 1.419e-06 7.875e-07 / | |||||||||||||||||||
| 51870. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -3.49 G298 (kcal/mol) = -55.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(7035)=CH3CHO(36)+C3H2O(285) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 51874. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.65
S298 (cal/mol*K) = -5.56 G298 (kcal/mol) = -48.99 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(7035)=CH3CHO(36)+C3H2O(285) 6.666660e+11 0.000 0.302 | |||||||||||||||||||
| 51888. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.09
S298 (cal/mol*K) = 0.75 G298 (kcal/mol) = -64.31 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(7035)=OH(2)+C3H2O(285) 7.069900e+13 0.000 2.027 | |||||||||||||||||||
| 51927. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3187 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 59.89
S298 (cal/mol*K) = 6.16 G298 (kcal/mol) = 58.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3187 ! Flux pairs: C3H2O(285), C3H3(6822); H(8), O(9); H(8)+C3H2O(285)(+M)=O(9)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.084e+01 -1.903e-03 -1.323e-03 -7.332e-04 / CHEB/ 1.950e+01 1.467e-03 1.019e-03 5.644e-04 / CHEB/ 2.575e-02 2.483e-04 1.728e-04 9.588e-05 / CHEB/ -5.248e-03 -1.110e-04 -7.704e-05 -4.260e-05 / CHEB/ -6.153e-03 -1.077e-04 -7.488e-05 -4.150e-05 / CHEB/ -3.668e-03 -3.637e-05 -2.532e-05 -1.406e-05 / | |||||||||||||||||||
| 52296. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3190 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.16
S298 (cal/mol*K) = 3.49 G298 (kcal/mol) = 55.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3190 ! Flux pairs: C3H2O(285), S(7035); CH3CHO(36), CH2CHO(35); CH3CHO(36)+C3H2O(285)(+M)=CH2CHO(35)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.309e+01 -2.329e-02 -1.597e-02 -8.656e-03 / CHEB/ 3.354e+01 1.952e-02 1.331e-02 7.133e-03 / CHEB/ -5.556e-02 1.588e-03 1.147e-03 6.742e-04 / CHEB/ -6.051e-02 4.927e-04 3.444e-04 1.926e-04 / CHEB/ -3.748e-02 -2.921e-05 -1.796e-05 -7.807e-06 / CHEB/ -1.515e-02 -1.405e-04 -9.658e-05 -5.253e-05 / | |||||||||||||||||||
| 52340. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3199 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 143.05
S298 (cal/mol*K) = 2.69 G298 (kcal/mol) = 142.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3199 ! Flux pairs: C3H2O(285), S(8847); CH3CHO(36), C2H3(29); CH3CHO(36)+C3H2O(285)(+M)=C2H3(29)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.920e+01 -1.613e-04 -1.122e-04 -6.228e-05 / CHEB/ 4.729e+01 -2.399e-04 -1.669e-04 -9.260e-05 / CHEB/ 2.714e-01 -9.752e-05 -6.784e-05 -3.763e-05 / CHEB/ 9.859e-03 2.427e-05 1.690e-05 9.397e-06 / CHEB/ -3.993e-02 7.860e-05 5.470e-05 3.036e-05 / CHEB/ -3.585e-02 7.219e-05 5.023e-05 2.787e-05 / | |||||||||||||||||||
| 31671. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1574 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 10.09
S298 (cal/mol*K) = -14.06 G298 (kcal/mol) = 14.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1574 ! Flux pairs: S(4420), S(9069); CH2Br(969), H(8); CH2Br(969)+S(4420)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.998e+00 -1.054e+00 -9.691e-02 -2.119e-02 / CHEB/ 5.421e+00 8.232e-01 2.555e-03 1.821e-02 / CHEB/ 1.313e-01 2.886e-01 3.232e-02 -8.230e-03 / CHEB/ -1.761e-01 -1.982e-02 4.161e-02 -6.549e-03 / CHEB/ -1.037e-01 -6.818e-02 1.241e-02 5.254e-03 / CHEB/ -2.704e-02 -2.410e-02 -6.351e-03 5.428e-03 / | |||||||||||||||||||
| 43157. | ![]() |
⇔ | + ![]() |
PDepNetwork #2575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 90.42
S298 (cal/mol*K) = 29.34 G298 (kcal/mol) = 81.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2575 ! Flux pairs: S(5929), H(8); S(5929), S(9069); S(5929)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.256e+01 -2.408e-01 -3.440e-01 -3.313e-03 / CHEB/ 2.833e+01 1.299e+00 3.252e-02 -4.250e-02 / CHEB/ -7.702e-01 4.283e-01 6.417e-02 4.688e-04 / CHEB/ -4.522e-01 2.097e-02 3.740e-02 6.849e-03 / CHEB/ -1.984e-01 -6.881e-02 8.474e-03 4.726e-03 / CHEB/ -6.671e-02 -3.098e-02 -3.410e-03 1.611e-03 / | |||||||||||||||||||
| 43272. | ![]() |
⇔ | + ![]() |
PDepNetwork #2812 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.00
S298 (cal/mol*K) = 27.26 G298 (kcal/mol) = 76.88 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), H(8); S(5927), S(9069); S(5927)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.021e+01 8.025e-01 -1.018e-01 -2.680e-02 / CHEB/ 2.660e+01 6.838e-01 -1.269e-02 1.388e-02 / CHEB/ -5.335e-01 3.404e-01 -3.060e-03 -2.721e-03 / CHEB/ -2.473e-01 7.697e-02 2.479e-02 -1.078e-02 / CHEB/ -8.920e-02 -2.360e-02 2.106e-02 -1.981e-03 / CHEB/ -3.325e-02 -2.707e-02 6.273e-03 4.224e-03 / | |||||||||||||||||||
| 43343. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.84
S298 (cal/mol*K) = -5.58 G298 (kcal/mol) = -34.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(9069), S(5927); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_Ext-3C-R_N-5R!H->N_5BrCClFIOPSSi->C_Ext-4C-R_Ext-6R!H-R_N-7R!H->C_E ! xt-1O-R HO2(13)+S(9069)=O2(4)+S(5927) 3.873460e-05 4.638 0.000 | |||||||||||||||||||
| 43912. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.91
S298 (cal/mol*K) = -13.21 G298 (kcal/mol) = -38.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(9069)=2-BTP(1)+S(5927) 1.500000e+11 0.000 0.000 | |||||||||||||||||||
| 44118. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.32
S298 (cal/mol*K) = -6.25 G298 (kcal/mol) = -67.46 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(9069), S(5927); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+S(9069)=CO(15)+S(5927) 6.000000e+13 -0.000 0.915 | |||||||||||||||||||
| 44129. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -2.05 G298 (kcal/mol) = -19.36 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_3C-u1_N-4BrCO->O_Ext-4C-R_Sp-6R!H=4C_6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(5927)=CH4(3)+S(9069) 1.362870e-02 4.302 5.458 | |||||||||||||||||||
| 44142. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.93
S298 (cal/mol*K) = -5.92 G298 (kcal/mol) = -53.17 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+S(9069)=CH2O(20)+S(5927) 1.810000e+13 -0.000 0.121 | |||||||||||||||||||
| 44145. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.01
S298 (cal/mol*K) = -3.55 G298 (kcal/mol) = -62.95 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(9069)=CH2O(20)+S(5927) 7.230000e+13 0.000 0.564 | |||||||||||||||||||
| 44158. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.24
S298 (cal/mol*K) = -7.67 G298 (kcal/mol) = -46.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(9069)=C2H2(23)+S(5927) 1.714596e+13 -0.225 0.000 | |||||||||||||||||||
| 44185. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.05
S298 (cal/mol*K) = -3.67 G298 (kcal/mol) = -40.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(9069)=CH2CO(28)+S(5927) 2.038869e+18 -1.804 4.305 | |||||||||||||||||||
| 44188. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.56
S298 (cal/mol*K) = -1.61 G298 (kcal/mol) = -47.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(9069)=CH2CO(28)+S(5927) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 44207. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -5.50 G298 (kcal/mol) = -47.32 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(9069)=C2H4(30)+S(5927) 2.375886e+15 -0.898 1.209 | |||||||||||||||||||
| 44235. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.94
S298 (cal/mol*K) = -4.90 G298 (kcal/mol) = -41.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+S(9069)=CF3CCH(84)+S(5927) 2.000000e+12 0.000 3.081 | |||||||||||||||||||
| 44238. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.49
S298 (cal/mol*K) = -5.44 G298 (kcal/mol) = -41.87 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(9069)=CF3CCH(84)+S(5927) 1.000000e+11 0.000 0.000 | |||||||||||||||||||
| 44251. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = 5.50 G298 (kcal/mol) = -4.04 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_N-5R!H->F_N-1CNO->N_N-3BrHIN->N ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(5927)=HBR(92)+S(9069) 5.698040e+18 -1.544 0.002 | |||||||||||||||||||
| 44310. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = -4.75 G298 (kcal/mol) = -13.75 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(5927)=CBr(425)+S(9069) 1.322944e-05 5.149 2.208 | |||||||||||||||||||
| 46315. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.72
S298 (cal/mol*K) = -8.67 G298 (kcal/mol) = -44.14 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); S(9069), S(5927); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(9069)+S(427)=S(1838)+S(5927) 6.000000e+12 -0.000 1.733 | |||||||||||||||||||
| 46558. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -96.75
S298 (cal/mol*K) = -9.10 G298 (kcal/mol) = -94.03 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+S(9069)=CO2(16)+S(5927) 9.661000e+09 0.617 0.000 | |||||||||||||||||||
| 46851. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = 1.14 G298 (kcal/mol) = -2.85 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); HO2(13), H2O2(14); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-3O-R_6R!H-u0_N-6R!H->C_N-5R!H->C_4BrCFNO->C_Ext-1CNO-R ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(5927)=H2O2(14)+S(9069) 9.498120e+01 3.016 5.979 | |||||||||||||||||||
| 51380. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.81
S298 (cal/mol*K) = -1.36 G298 (kcal/mol) = -20.41 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_Ext-1C-R_N-9R!H->O ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(5927)=CHF3(42)+S(9069) 2.944620e-08 6.169 0.413 | |||||||||||||||||||
| 51598. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.01
S298 (cal/mol*K) = -1.79 G298 (kcal/mol) = -6.48 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); C3H3(6822), C#CC(5272); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing_Ext-6C-R_7R!H->C_Ext-1C-R_Ext-8R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(5927)=C#CC(5272)+S(9069) 1.379032e-01 3.719 13.329 | |||||||||||||||||||
| 51628. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.29
S298 (cal/mol*K) = -4.57 G298 (kcal/mol) = -44.93 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(7035), C3H2O(285); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(7035)+S(9069)=C3H2O(285)+S(5927) 1.000000e+11 0.000 0.000 | |||||||||||||||||||
| 51692. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3175 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 5.58 G298 (kcal/mol) = 11.64 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3175 ! Flux pairs: S(5927), S(9069); O2(157), HO2(13); O2(157)+S(5927)(+M)=HO2(13)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.931e+00 -8.856e-03 -6.133e-03 -3.376e-03 / CHEB/ 1.228e+01 6.428e-03 4.437e-03 2.429e-03 / CHEB/ 3.403e-01 -7.702e-04 -5.248e-04 -2.811e-04 / CHEB/ 7.724e-02 2.694e-04 1.847e-04 9.997e-05 / CHEB/ 1.125e-02 1.315e-04 9.158e-05 5.089e-05 / CHEB/ -2.310e-03 6.043e-05 4.200e-05 2.327e-05 / | |||||||||||||||||||
| 52408. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.20
S298 (cal/mol*K) = 3.66 G298 (kcal/mol) = -20.29 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(5927), S(9069); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(5927)=H2(10)+S(9069) 5.000000e+13 -0.000 4.120 | |||||||||||||||||||
| 52460. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = -0.43 G298 (kcal/mol) = -25.47 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_N-3C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(5927)=CH3(19)+S(9069) 1.510000e+00 3.460 3.368 | |||||||||||||||||||
| 52508. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -1.47 G298 (kcal/mol) = -2.86 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi- ! R_Sp-6R!H-5BrCFINOPSSi_Ext-1C-R_6R!H->Br ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(5927)=CH2O(20)+S(9069) 6.909420e-04 5.136 4.999 | |||||||||||||||||||
| 52522. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.33
S298 (cal/mol*K) = -3.11 G298 (kcal/mol) = -47.40 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(5927)=C2H2(23)+S(9069) 1.280252e+12 0.001 0.000 | |||||||||||||||||||
| 52595. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.32
S298 (cal/mol*K) = 1.05 G298 (kcal/mol) = -21.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(5927)=CH2CO(28)+S(9069) 2.907380e+02 2.932 0.974 | |||||||||||||||||||
| 52612. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.44
S298 (cal/mol*K) = -3.58 G298 (kcal/mol) = -24.37 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(5927)=C2H4(30)+S(9069) 2.907380e+02 2.932 0.438 | |||||||||||||||||||
| 52618. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.75
S298 (cal/mol*K) = -3.44 G298 (kcal/mol) = -14.72 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_Ext-1C-R_N-5R!H->S_N-5BrCClFO->O_5CClF->C_Ext-6R!H-R_7R!H->C_Sp-7C=6R!H ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(5927)=C2H6(31)+S(9069) 3.632020e-04 4.483 3.922 | |||||||||||||||||||
| 52684. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -2.30 G298 (kcal/mol) = -25.05 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(5927)=2-BTP(1)+S(9069) 2.907380e+02 2.932 0.407 | |||||||||||||||||||
| 52702. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.76
S298 (cal/mol*K) = 0.97 G298 (kcal/mol) = -34.05 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(5927), S(9069); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_Sp-6C-1CNO ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(5927)=H2O(5)+S(9069) 3.203080e+03 2.842 0.000 | |||||||||||||||||||
| 52786. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.11
S298 (cal/mol*K) = 3.45 G298 (kcal/mol) = -52.13 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(5927), S(9069); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(5927)=HF(38)+S(9069) 1.685152e+06 2.337 0.000 | |||||||||||||||||||
| 53031. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3321 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3321 ! Flux pairs: CH3CHO(36), CH3CHO(36); O2(157), O2(4); O2(157)+CH3CHO(36)(+M)=O2(4)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.605e+01 -1.868e-04 -1.300e-04 -7.220e-05 / CHEB/ 2.169e+01 -6.958e-05 -4.842e-05 -2.688e-05 / CHEB/ -2.126e-02 -1.693e-05 -1.178e-05 -6.539e-06 / CHEB/ -3.848e-02 1.439e-06 1.002e-06 5.568e-07 / CHEB/ -1.712e-02 1.298e-06 9.035e-07 5.018e-07 / CHEB/ -3.478e-03 2.828e-07 1.969e-07 1.093e-07 / DUPLICATE | |||||||||||||||||||
| 53055. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3320 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 23.17
S298 (cal/mol*K) = 4.50 G298 (kcal/mol) = 21.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3320 ! Flux pairs: CH3CHO(36), CH2CHO(35); O2(157), HO2(13); O2(157)+CH3CHO(36)(+M)=HO2(13)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.033e+01 -2.281e-02 -1.567e-02 -8.508e-03 / CHEB/ 1.822e+01 1.642e-02 1.120e-02 6.005e-03 / CHEB/ 2.312e-01 9.865e-04 7.196e-04 4.294e-04 / CHEB/ 5.652e-02 5.612e-04 3.889e-04 2.144e-04 / CHEB/ 9.794e-03 2.344e-04 1.633e-04 9.085e-05 / CHEB/ -2.684e-03 8.216e-05 5.750e-05 3.221e-05 / | |||||||||||||||||||
| 53056. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3320 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3320 ! Flux pairs: CH3CHO(36), CH3CHO(36); O2(157), O2(4); O2(157)+CH3CHO(36)(+M)=O2(4)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.440e+00 -2.523e-02 -1.731e-02 -9.383e-03 / CHEB/ 9.404e+00 1.733e-02 1.178e-02 6.292e-03 / CHEB/ 3.147e-01 7.028e-04 5.298e-04 3.309e-04 / CHEB/ 8.952e-02 4.460e-04 3.084e-04 1.694e-04 / CHEB/ 2.547e-02 2.201e-04 1.530e-04 8.473e-05 / CHEB/ 5.837e-03 1.117e-04 7.770e-05 4.308e-05 / DUPLICATE | |||||||||||||||||||
| 31676. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1574 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.86
S298 (cal/mol*K) = -12.21 G298 (kcal/mol) = -58.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1574 ! Flux pairs: S(4420), S(4577); CH2Br(969), HBR(92); CH2Br(969)+S(4420)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.068e+01 -1.291e+00 -1.041e-01 -1.109e-02 / CHEB/ 1.091e+00 6.566e-01 1.038e-02 -2.338e-03 / CHEB/ -7.422e-02 3.654e-01 -1.693e-02 1.403e-02 / CHEB/ -2.946e-01 1.275e-01 8.991e-03 -9.387e-03 / CHEB/ -1.854e-01 9.634e-04 2.424e-02 -1.039e-02 / CHEB/ -6.085e-02 -2.643e-02 1.524e-02 2.385e-04 / | |||||||||||||||||||
| 32834. | + ![]() |
⇔ | ![]() |
PDepNetwork #2146 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.58
S298 (cal/mol*K) = -34.69 G298 (kcal/mol) = -28.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2146 ! Flux pairs: C2H2(23), S(4577); CH2CF2(57), S(4577); C2H2(23)+CH2CF2(57)(+M)=S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.132e+01 1.332e+00 -2.568e-01 -2.421e-02 / CHEB/ 1.626e+01 5.424e-01 1.629e-01 -1.698e-02 / CHEB/ -4.868e-01 1.007e-01 6.515e-02 1.943e-02 / CHEB/ -2.075e-01 -2.764e-02 2.779e-03 1.242e-02 / CHEB/ -6.626e-02 -2.475e-02 -1.058e-02 4.588e-04 / CHEB/ -2.769e-02 5.249e-04 -3.024e-03 -2.810e-03 / | |||||||||||||||||||
| 43162. | ![]() |
⇔ | + ![]() |
PDepNetwork #2575 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 18.47
S298 (cal/mol*K) = 31.19 G298 (kcal/mol) = 9.18 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2575 ! Flux pairs: S(5929), HBR(92); S(5929), S(4577); S(5929)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.150e+01 -1.261e+00 -1.484e-01 8.480e-03 / CHEB/ 1.914e+01 1.097e+00 -1.514e-01 -1.969e-02 / CHEB/ -1.650e-01 4.972e-01 6.810e-03 -2.676e-02 / CHEB/ -3.490e-01 1.172e-01 4.454e-02 -1.881e-03 / CHEB/ -2.266e-01 -6.412e-03 1.739e-02 1.258e-02 / CHEB/ -1.018e-01 -8.920e-03 -4.416e-03 7.570e-03 / | |||||||||||||||||||
| 43277. | ![]() |
⇔ | + ![]() |
PDepNetwork #2812 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.05
S298 (cal/mol*K) = 29.11 G298 (kcal/mol) = 4.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), HBR(92); S(5927), S(4577); S(5927)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.958e+00 2.795e-01 -4.442e-02 -7.127e-04 / CHEB/ 1.605e+01 4.212e-01 -3.344e-02 -1.733e-02 / CHEB/ -2.138e-01 2.299e-01 1.039e-02 -1.449e-02 / CHEB/ -1.595e-01 1.164e-01 7.835e-03 1.577e-03 / CHEB/ -1.118e-01 7.317e-02 -7.615e-03 8.087e-03 / CHEB/ -7.765e-02 5.146e-02 -9.075e-03 1.623e-03 / | |||||||||||||||||||
| 52459. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.75
S298 (cal/mol*K) = -5.84 G298 (kcal/mol) = -53.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(9069)=CBr(425)+S(4577) 1.916180e+15 -0.546 0.774 | |||||||||||||||||||
| 52696. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 14.82
S298 (cal/mol*K) = -1.32 G298 (kcal/mol) = 15.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(9069)=BrO2(145)+S(4577) 3.832360e+15 -0.546 24.485 | |||||||||||||||||||
| 53014. | ![]() |
⇔ | + ![]() |
PDepNetwork #3219 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 15.45
S298 (cal/mol*K) = 23.61 G298 (kcal/mol) = 8.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #3219 ! Flux pairs: S(9069), BR(90); S(9069), S(4577); S(9069)(+M)=BR(90)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.920e+00 7.818e-01 -1.296e-01 -7.910e-04 / CHEB/ 4.050e+00 9.221e-01 -4.785e-02 -3.456e-02 / CHEB/ -3.753e-01 2.306e-01 6.908e-02 -1.142e-02 / CHEB/ -1.222e-01 2.135e-03 4.376e-02 9.915e-03 / CHEB/ -6.598e-02 -4.150e-03 1.326e-02 8.003e-03 / CHEB/ -4.978e-02 6.005e-03 6.268e-03 3.410e-03 / | |||||||||||||||||||
| 53427. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.23
S298 (cal/mol*K) = -10.80 G298 (kcal/mol) = -60.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(9069)=2-BTP(1)+S(4577) 1.916180e+15 -0.546 0.215 | |||||||||||||||||||
| 25730. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.22
S298 (cal/mol*K) = -3.19 G298 (kcal/mol) = 7.17 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(6010), S(7352); ! Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(6010)=S(7352) 4.642446e+09 0.691 11.066 | |||||||||||||||||||
| 53673. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.95
S298 (cal/mol*K) = 1.85 G298 (kcal/mol) = -72.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(9069)=HBR(92)+S(4577) 5.208960e+15 -0.851 0.182 | |||||||||||||||||||
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
(18).png)
.png)
.png)
.png)
.png)
.png)
.png)
(25).png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)
.png)


.png)
.png)
.png)
.png)
.png)
.png)
.png)
C(F)(F)F(132).png)
(F)[C](Br)CC[C](Br)C(F)(F)F(136).png)
(C[C](Br)C(F)(F)F)C(F)(F)F(137).png)
.png)
.png)
.png)
.png)
.png)
C(F)(F)F)C(F)(F)F(186).png)
(F)F)CC1(Br)C(F)(F)F(730).png)
(C(=C)C(F)(F)F)C(F)(F)F(724).png)
C(F)(F)F)C(F)(F)F(774).png)
.png)
(F)C1(Br)CCC1(Br)C(F)(F)F(172).png)
C(F)(F)F(164).png)
.png)
Br(125).png)
(F)F)C(F)(F)F(787).png)
(F)C1=C(C(F)(F)F)CC1(788).png)
Br(559).png)
(F)[C](Br)CBr(144).png)
(O[O])C(F)(F)F)C(F)(F)F(746).png)
.png)
.png)
(F)F(127).png)
C(F)(F)F(1329).png)
.png)
.png)
(F)F(637).png)
C(F)(F)F(130).png)
.png)
(F)F(820).png)
(F)C1(Br)CO1(161).png)
C(F)(F)F(162).png)
(F)F)OO1(1331).png)
C(F)(F)F(200).png)
(F)C[C](Br)C(F)(F)F(814).png)
C(F)(F)F(140).png)
(CC(F)(F)F)C(F)(F)F(1732).png)
.png)
C(F)(F)F(427).png)
(F)[CH]C(Br)C(F)(F)F(1620).png)
(F)C=CC(F)(F)F(1900).png)
(Br)C(F)(F)F(143).png)
(O[O])C(F)(F)F(1853).png)
.png)
C(F)(F)F(1838).png)
.png)
(F)OOC[C](Br)C(F)(F)F(1508).png)
.png)
.png)
.png)
(F)C1[C]C1(F)F(2617).png)
=C(F)F(1362).png)
.png)
.png)
(O[O])C(F)(F)F(273).png)
[C](F)F(1324).png)
C(F)(F)O[O](3918).png)
.png)
[C](F)F(3312).png)
(F)C1=CC1(F)F(1931).png)
(F)F(641).png)
.png)
.png)
(F)F(2407).png)
.png)
OO1(3215).png)
(F)F(3152).png)
(F)C1(Br)COO1(160).png)
C(F)(F)F(1538).png)
F(4420).png)
(F)F)C(F)(F)F(965).png)
C(F)(F)F(5991).png)
(F)F)(O[O])C(F)(F)F(6009).png)
(F)CC1(C(F)(F)F)[C]=COO1(6180).png)
.png)
(F)F)C(F)(F)F(6010).png)
.png)
C=[C]C(F)(F)F(2612).png)
(F)F(4579).png)
(F)O[O](5883).png)
.png)
(F)CC(Br)(CBr)C(F)(F)F(3734).png)
.png)
F(848).png)
F(2391).png)
[CH]COO1(6375).png)
(F)[C]CC(F)(F)F-2(1914).png)
.png)
.png)
.png)
F(985).png)
.png)
(F)C1C=C1(7874).png)
.png)
C=COO1(9115).png)
(F)CBr(5929).png)
.png)
.png)
.png)
=CCCBr(5927).png)
(CC(F)(F)F)C(F)(F)F(2432).png)
(F)[C]=CBr(651).png)
C=CCBr(9069).png)
F(4577).png)
(F)CC(=[C]C1OO1)C(F)(F)F(7352).png)